Basic information
- CAS
25532-76-7- Standard SMILES
CC1=C2C(=CC(C)(CO)C2O)C(O)C(C)(O)C12CC2- InChIKey
WDLVHAUYFXIZMX-UHFFFAOYSA-N- Molecular formula
- C15H22O4
- Average molar mass
- 266.33 g/mol
- Monoisotopic mass
- 266.15180918
Names & identifiers
- Preferred name
- 2-(Hydroxymethyl)-2,5,7-trimethylspiro[1,4-dihydroindene-6,1'-cyclopropane]-1,4,5-triol
- IUPAC
- 2-(hydroxymethyl)-2,5,7-trimethylspiro[1,4-dihydroindene-6,1'-cyclopropane]-1,4,5-triol
- English name
- (2'S)-2',3',6',7'-Tetrahydro-2'β-(hydroxymethyl)-2',4',6'-trimethylspiro[cyclopropane-1,5'-[5H]indene]-3'α,6'β,7'α-triol
- Molecular formula
- C15H22O4
- Molecular weight
- 266.33
Names & synonyms
25532-76-7NSC2339022-(hydroxymethyl)-2,5,7-trimethylspiro[1,4-dihydroindene-6,1'-cyclopropane]-1,4,5-triolDTXSID00310873NSC-2339022'-(Hydroxymethyl)-2',4',6'-trimethyl-2',3',6',7'-tetrahydrospiro[cyclopropane-1,5'-indene]-3',6',7'-triolDihydroilludin S(2'S)-2',3',6',7'-Tetrahydro-2'-hydroxymethyl-2',4',6'-trimethylspiro[cyclopropane-1,5'-[5H]indene]-3'α,6'β,7'α-triol(2'S)-2',3',6',7'-Tetrahydro-2'β-(hydroxymethyl)-2',4',6'-trimethylspiro[cyclopropane-1,5'-[5H]indene]-3'α,6'β,7'α-triolSpiro[cyclopropane-1,5'-[5H]indene]-3',6',7'-triol, 2',3',6',7'-tetrahydro-2'-(hydroxymethyl)-2',4',6'-trimethyl-, (2'S,3'R,6'R,7'R)-
Database identifiers
- CAS
25532-76-7- PubChem CID
- 314653
- DTXSID
DTXSID00310873
Properties
Computed structural properties
- XLogP
- -0.7
- Topological polar surface area
- 80.9 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 502
Physicochemical properties
- Boiling point
- 477.182 · 477.182±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.344 · 1.344±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 14.034 · 14.034±0.70(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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