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Marmesin
CAS: 13849-08-6 | C14H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13849-08-6
Molecular Formula:
C14H14O4
Molecular Mass:
246.26 g/mol
Names and Synonyms:
Marmesin
7H-Furo[3,2-g][1]benzopyran-7-one, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-, (2S)-
Marmesin
7H-Furo[3,2-g][1]benzopyran-7-one, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-, (S)-
7H-Furo[3,2-g][1]benzopyran-7-one, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-, (S)-(+)-
(2S)-2,3-Dihydro-2-(1-hydroxy-1-methylethyl)-7H-furo[3,2-g][1]benzopyran-7-one
(+)-Marmesin
S-(+)-Marmesin
(S)-Marmesin
NSC 340840
Identifiers:
SMILES:
CC(C)(O)[C@@H]1Cc2cc3ccc(=O)oc3cc2O1
InChI:
InChI=1S/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3/t12-/m0/s1
Key Properties
Melting Point
189.5 °C
CAS Common Chemistry
Spectral Data
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.26 g/mol | CAS Common Chemistry |
| 246.26199999999997 g/mol | RDKit | |
| 246.089208928 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Marmesin | CAS Common Chemistry |
| Canonical SMILES | O=C1OC=2C=C3OC(CC3=CC2C=C1)C(O)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3/t12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FWYSBEAFFPBAQU-LBPRGKRZSA-N | CAS Common Chemistry |
| Melting Point | 189.5 °C | CAS Common Chemistry |
| Name | (+)-Marmesin | CAS Common Chemistry |
| Marmesin | CAS Common Chemistry | |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 59.67 Ų | RDKit |
| LogP | 1.8673999999999997 | RDKit |
| Molar Refractivity | 66.90180000000002 | RDKit |
