Naphthgeranine D
Basic information
- CAS
137109-46-7- Standard SMILES
CC1(C)OC2=C(C(=O)c3cc(O)cc(O)c3C2=O)C2C=C(CO)[C@@H](O)[C@H](O)[C@@H]21- InChIKey
VXMGWBBELIEFKJ-OQNGNDRUSA-N- Molecular formula
- C20H20O8
- Average molar mass
- 388.4 g/mol
- Monoisotopic mass
- 388.11581759
Overview
Naphthgeranine D is an organic heterotricyclic compound and an organooxygen compound.
Names & identifiers
- Preferred name
- Naphthgeranine D
- IUPAC
- (3R,4R,4aR)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-5,5-dimethyl-3,4,4a,12b-tetrahydronaphtho[2,3-c]isochromene-7,12-dione
- English name
- naphthgeranine D
- Molecular formula
- C20H20O8
- Molecular weight
- 388.37
Names & synonyms
Naphthgeranine D137109-46-7(3R,4R,4aR)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-5,5-dimethyl-3,4,4a,12b-tetrahydronaphtho[2,3-c]isochromene-7,12-dione4H-Benzo(d)naphtho(2,3-b)pyran-7,12-dione, 3,4b,5,12b-tetrahydro-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-5,5-dimethyl-, (3R-(3alpha,4beta,4aalpha,12balpha))-(3R,4R,4aR)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-5,5-dimethyl-3,4,4a,12b-tetrahydronaphtho(2,3-c)isochromene-7,12-dioneRefChem:164661SCHEMBL29884455DTXSID90929716CHEBI:219684(3R,4R,4aR)-3,4,8,10-Tetrahydroxy-2-(hydroxymethyl)-5,5-dimethyl-3,4a,5,12b-tetrahydro-4H-benzo[d]naphtho[2,3-b]pyran-7,12-dione3,4,8,10-Tetrahydroxy-2-(hydroxymethyl)-5,5-dimethyl-3,4a,5,12b-tetrahydro-4H-benzo[d]naphtho[2,3-b]pyran-7,12-dione(3R)-4,4aβ,5,12bβ-Tetrahydro-3β,4α,8,10-tetrahydroxy-2-(hydroxymethyl)-5,5-dimethyl-3H-benzo[d]naphtho[2,3-b]pyran-7,12-dione
Show more names
4H-Benzo[d]naphtho[2,3-b]pyran-7,12-dione, 3,4a,5,12b-tetrahydro-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-5,5-dimethyl-, (3R,4R,4aR,12bR)-
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 145 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 1
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 781
Physicochemical properties
- Boiling point
- 680.6 · 680.6±55.0 °C(Predicted)
- Density
- 1.63 · 1.63±0.1 g/cm3(Predicted)
- pka
- 6.54 · 6.54±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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