Estrone

CAS: 53-16-7 · C18H22O2

2D Structure

Loading 3D structure...

CAS Registry Number

53-16-7

SMILES

C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O

InChI Key

DNXHEGUUPJUMQT-CBZIJGRNSA-N

InChI

InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1

Estrone Synonym
Estra-1,3,5(10)-trien-17-one, 3-hydroxy- Synonym
Estrone Synonym
3-Hydroxyestra-1,3,5(10)-trien-17-one Synonym
Aquacrine Synonym
Crinovaryl Synonym
Cristallovar Synonym
Crystogen Synonym
Destrone Synonym
Disynformon Synonym
Endofolliculina Synonym
1,3,5(10)-Estratrien-3-ol-17-one Synonym
Estrugenone Synonym
Estrusol Synonym
Femestrone injection Synonym
Femidyn Synonym
Folikrin Synonym
Folipex Synonym
Folisan Synonym
Follestrine Synonym
Follicular hormone Synonym
Folliculin Synonym
Follicunodis Synonym
Follidrin Synonym
Glandubolin Synonym
Hiestrone Synonym
Hormofollin Synonym
Hormovarine Synonym
3-Hydroxy-17-keto-estra-1,3,5-triene Synonym
Kestrone Synonym
Ketodestrin Synonym
Ketohydroxyestrin Synonym
Kolpon Synonym
Menagen Synonym
Menformon Synonym
Oestrin Synonym
Oestroform Synonym
Oestrone Synonym
Oestroperos Synonym
Ovifollin Synonym
Perlatan Synonym
Solliculin Synonym
Theelin Synonym
Thelykinin Synonym
Thynestron Synonym
Wynestron Synonym
Unden Synonym
3-Hydroxyoestra-1,3,5(10)-trien-17-one Synonym
3-Hydroxyestra-1,3,5(10)-triene-17-one Synonym
Estrovarin Synonym
Estron Synonym
Tokokin Synonym
Follestrol Synonym
Δ1,3,5(10)-Estratrien-3-ol-17-one Synonym
(+)-Estrone Synonym
Femestrone Inj. Synonym
Thelestrin Synonym
Fermidyn Synonym
NSC 9699 Synonym
Folliculin (steroid) Synonym
WAY 164397 Synonym
Folliculinum Synonym
(8R,9S,13S,14S)-3-Hydroxy-13-methyl-6,7,8,9,11,12,13,14,15,16-decahydro-17H-cyclopenta[a]phenanthren-17-one Synonym

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	270.37 g/mol	CAS Common Chemistry
	270.37199999999996 g/mol	RDKit
	270.372 g/mol	RDKit
Density	1.24 g/cm³	CAS Common Chemistry
	1.236 g/cm3 @ 25 °C	CAS Common Chemistry
Wikipedia Url	https://en.wikipedia.org/wiki/Estrone	CAS Common Chemistry
Boiling Point	154 °C	CAS Common Chemistry
Canonical SMILES	O=C1CCC2C3CCC4=CC(O)=CC=C4C3CCC12C	CAS Common Chemistry
InChI	InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1	CAS Common Chemistry
InChI Key	InChIKey=DNXHEGUUPJUMQT-CBZIJGRNSA-N	CAS Common Chemistry
Melting Point	260.2 °C	CAS Common Chemistry
Name	Estrone	CAS Common Chemistry
Heavy Atom Count	20	RDKit
Hydrogen Bond Acceptors	2	RDKit
Hydrogen Bond Donors	1	RDKit
Rotatable Bonds	0	RDKit
Aromatic Ring Count	1	RDKit
Topological Polar Surface Area	37.3 Å²	RDKit
LogP	3.817400000000002	RDKit
	3.8174	RDKit
Molar Refractivity	77.73080000000004 cm³/mol	RDKit
Ring Count	4	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.6111	RDKit
	0.61	chempirical lib
Exact Mass	270.161979944 g/mol	RDKit

NMR, IR, and Mass spectral data

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Convert

MW = 270.37 g/mol; density = 1.240 g/mL. Edit any field — others recompute live.

Mass (g) Moles (mmol) Moles (mol) Volume (mL)

Other compounds with formula C18H22O2.