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Molecule
Cimifugin
CAS: 37921-38-3 · C16H18O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 37921-38-3
- Molecular Formula
- C16H18O6
- Molecular Mass
- 306.31 g/mol
Identifiers
CAS Registry Number
37921-38-3
SMILES
COc1c2c(cc3oc(CO)cc(=O)c13)O[C@H](C(C)(C)O)C2
InChI Key
ATDBDSBKYKMRGZ-ZDUSSCGKSA-N
InChI
InChI=1S/C16H18O6/c1-16(2,19)13-5-9-11(22-13)6-12-14(15(9)20-3)10(18)4-8(7-17)21-12/h4,6,13,17,19H,5,7H2,1-3H3/t13-/m0/s1
Names and Synonyms
- Cimifugin Synonym
- 5H-Furo[3,2-g][1]benzopyran-5-one, 2,3-dihydro-7-(hydroxymethyl)-2-(1-hydroxy-1-methylethyl)-4-methoxy-, (2S)- Synonym
- 5H-Furo[3,2-g][1]benzopyran-5-one, 2,3-dihydro-7-(hydroxymethyl)-2-(1-hydroxy-1-methylethyl)-4-methoxy-, (S)- Synonym
- (2S)-2,3-Dihydro-7-(hydroxymethyl)-2-(1-hydroxy-1-methylethyl)-4-methoxy-5H-furo[3,2-g][1]benzopyran-5-one Synonym
- Cimifugin Synonym
- Cimitin Synonym
- 2,3-Dihydro-7-hydroxymethyl-2-(1-hydroxy-1-methylethyl)-4-methoxy-5H-furo-[3,2-g]-[1]-benzopyran-5-one Synonym
- (2S)-7-(Hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 306.31 g/mol | CAS Common Chemistry |
| 306.314 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(OC=2C=C3OC(CC3=C(OC)C12)C(O)(C)C)CO | CAS Common Chemistry |
| InChI | InChI=1S/C16H18O6/c1-16(2,19)13-5-9-11(22-13)6-12-14(15(9)20-3)10(18)4-8(7-17)21-12/h4,6,13,17,19H,5,7H2,1-3H3/t13-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ATDBDSBKYKMRGZ-ZDUSSCGKSA-N | CAS Common Chemistry |
| Name | Cimifugin | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 89.13000000000001 Ų | RDKit |
| 89.13 Ų | RDKit | |
| 85.22 Ų | chempirical lib | |
| LogP | 1.3682999999999996 | RDKit |
| 1.3683 | RDKit | |
| Molar Refractivity | 79.37660000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4375 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 306.110338296 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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 = 306.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H18O6.
