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Molecule
Marmesin
CAS: 13849-08-6 · C14H14O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13849-08-6
- Molecular Formula
- C14H14O4
- Molecular Mass
- 246.26 g/mol
Identifiers
CAS Registry Number
13849-08-6
SMILES
CC(C)(O)[C@@H]1Cc2cc3ccc(=O)oc3cc2O1
InChI Key
FWYSBEAFFPBAQU-LBPRGKRZSA-N
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
Names and Synonyms
- Marmesin Synonym
- 7H-Furo[3,2-g][1]benzopyran-7-one, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-, (2S)- Synonym
- Marmesin Synonym
- 7H-Furo[3,2-g][1]benzopyran-7-one, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-, (S)- Synonym
- 7H-Furo[3,2-g][1]benzopyran-7-one, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-, (S)-(+)- Synonym
- (2S)-2,3-Dihydro-2-(1-hydroxy-1-methylethyl)-7H-furo[3,2-g][1]benzopyran-7-one Synonym
- (+)-Marmesin Synonym
- S-(+)-Marmesin Synonym
- (S)-Marmesin Synonym
- NSC 340840 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.26 g/mol | CAS Common Chemistry |
| 246.26199999999997 g/mol | RDKit | |
| 246.262 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 |
| 55.76 Ų | chempirical lib | |
| LogP | 1.8673999999999997 | RDKit |
| 1.8674 | RDKit | |
| Molar Refractivity | 66.90180000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3571 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 246.089208928 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 246.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H14O4.
