8,9-Dihydro-4,8-Dimethylphenanthro[3,2-B]Furan-7,11-Dione

CAS: 20958-18-3 | C18H14O3

Loading 3D structure...

CAS Registry Number: 20958-18-3

Molecular Formula: C18H14O3

Molecular Mass: 278.31 g/mol

8,9-Dihydro-4,8-Dimethylphenanthro[3,2-B]Furan-7,11-Dione

Phenanthro[3,2-b]furan-7,11-dione, 8,9-dihydro-4,8-dimethyl-

8,9-Dihydro-4,8-dimethylphenanthro[3,2-b]furan-7,11-dione

Isotanshinone I, dihydro-

Dihydroisotanshinone I

Cc1cccc2c3c(ccc12)C(=O)C1=C(OCC1C)C3=O

InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)18-14(16(13)19)10(2)8-21-18/h3-7,10H,8H2,1-2H3

NMR, IR, and Mass spectral data

1H NMR

13C NMR

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.

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	278.31 g/mol	CAS Common Chemistry
	278.30699999999996 g/mol	RDKit
	278.094294308 g/mol	RDKit
Canonical SMILES	O=C1C=2OCC(C2C(=O)C3=CC=C4C(C=CC=C4C)=C13)C	CAS Common Chemistry
InChI	InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)18-14(16(13)19)10(2)8-21-18/h3-7,10H,8H2,1-2H3	CAS Common Chemistry
InChI Key	InChIKey=KXNYCALHDXGJSF-UHFFFAOYSA-N	CAS Common Chemistry
Name	8,9-Dihydro-4,8-dimethylphenanthro[3,2-b]furan-7,11-dione	CAS Common Chemistry
Heavy Atom Count	21	RDKit
Hydrogen Bond Acceptors	3	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	0	RDKit
Aromatic Ring Count	2	RDKit
Topological Polar Surface Area	43.370000000000005 Å²	RDKit
LogP	3.4476200000000023	RDKit
Molar Refractivity	79.48800000000004	RDKit