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Molecule
(+)-Decursinol
CAS: 23458-02-8 · C14H14O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23458-02-8
- Molecular Formula
- C14H14O4
- Molecular Mass
- 246.26 g/mol
Identifiers
CAS Registry Number
23458-02-8
SMILES
CC1(C)Oc2cc3oc(=O)ccc3cc2C[C@@H]1O
InChI Key
BGXFQDFSVDZUIW-LBPRGKRZSA-N
InChI
InChI=1S/C14H14O4/c1-14(2)12(15)6-9-5-8-3-4-13(16)17-10(8)7-11(9)18-14/h3-5,7,12,15H,6H2,1-2H3/t12-/m0/s1
Names and Synonyms
- (+)-Decursinol Common Name
- 2H,6H-Benzo[1,2-b:5,4-b′]dipyran-2-one, 7,8-dihydro-7-hydroxy-8,8-dimethyl-, (7S)- Synonym
- 2H,6H-Benzo[1,2-b:5,4-b′]dipyran-2-one, 7,8-dihydro-7-hydroxy-8,8-dimethyl-, (S)-(+)- Synonym
- 2H,6H-Benzo[1,2-b:5,4-b′]dipyran-2-one, 7,8-dihydro-7-hydroxy-8,8-dimethyl-, (S)- Synonym
- (7S)-7,8-Dihydro-7-hydroxy-8,8-dimethyl-2H,6H-benzo[1,2-b:5,4-b′]dipyran-2-one Synonym
- Decursinol Synonym
- (+)-Decursinol Synonym
- Smyrinol Synonym
- Smirinol Synonym
- (3S)-3-Hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.26 g/mol | CAS Common Chemistry |
| 246.262 g/mol | RDKit | |
| Canonical SMILES | O=C1OC=2C=C3OC(C)(C)C(O)CC3=CC2C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H14O4/c1-14(2)12(15)6-9-5-8-3-4-13(16)17-10(8)7-11(9)18-14/h3-5,7,12,15H,6H2,1-2H3/t12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BGXFQDFSVDZUIW-LBPRGKRZSA-N | CAS Common Chemistry |
| Melting Point | 178 °C | CAS Common Chemistry |
| Name | (+)-Decursinol | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 59.67 Ų | RDKit |
| 55.76 Ų | chempirical lib | |
| LogP | 1.8673999999999995 | 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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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 246.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H14O4.
