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Molecule
Protosappanin B
CAS: 102036-29-3 · C16H16O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 102036-29-3
- Molecular Formula
- C16H16O6
- Molecular Mass
- 304.30 g/mol
Identifiers
CAS Registry Number
102036-29-3
SMILES
OCC1(O)COc2cc(O)ccc2-c2cc(O)c(O)cc2C1
InChI Key
QRTYTQTVJQUCEP-UHFFFAOYSA-N
InChI
InChI=1S/C16H16O6/c17-7-16(21)6-9-3-13(19)14(20)5-12(9)11-2-1-10(18)4-15(11)22-8-16/h1-5,17-21H,6-8H2
Names and Synonyms
- Protosappanin B Common Name
- 6H-Dibenz[b,d]oxocin-3,7,10,11-tetrol, 7,8-dihydro-7-(hydroxymethyl)-, (7S,12aS)- Synonym
- (7S,12aS)-7,8-Dihydro-7-(hydroxymethyl)-6H-dibenz[b,d]oxocin-3,7,10,11-tetrol Synonym
- (-)-Protosappanin B Synonym
- Protosappanin B Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 304.30 g/mol | CAS Common Chemistry |
| 304.29800000000006 g/mol | RDKit | |
| 304.298 g/mol | RDKit | |
| Canonical SMILES | OC=1C=CC2=C(OCC(O)(CO)CC3=CC(O)=C(O)C=C23)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H16O6/c17-7-16(21)6-9-3-13(19)14(20)5-12(9)11-2-1-10(18)4-15(11)22-8-16/h1-5,17-21H,6-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QRTYTQTVJQUCEP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Protosappanin B | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 110.38000000000001 Ų | RDKit |
| 110.38 Ų | RDKit | |
| LogP | 1.1286999999999996 | RDKit |
| 1.1287 | RDKit | |
| Molar Refractivity | 78.10700000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 304.094688232 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 |
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200 ppm
180
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20
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.
External Resources
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MW = 304.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H16O6.
