(1S,2R,3aS,7S,9S,9aS,9bR)-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-1,2,7-triol

C15H24O4 — CID 16723326

IUPAC(1S,2R,3aS,7S,9S,9aS,9bR)-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-1,2,7-triol
SMILESC[C@H]1C[C@H](O)C=C2CC[C@@H]3O[C@@H](O)[C@@](C)(O)[C@@H]3[C@@]21C
InChIInChI=1S/C15H24O4/c1-8-6-10(16)7-9-4-5-11-12(14(8,9)2)15(3,18)13(17)19-11/h7-8,10-13,16-18H,4-6H2,1-3H3/t8-,10-,11-,12-,13+,14+,15-/m0/s1
InChIKeyFSKATUVMXYAJEV-GKADYDSRSA-N
MW268.35 g/mol
LogP1.20
Rot. Bonds

About (1S,2R,3aS,7S,9S,9aS,9bR)-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-1,2,7-triol

(1S,2R,3aS,7S,9S,9aS,9bR)-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-1,2,7-triol (PubChem CID 16723326) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (1S,2R,3aS,7S,9S,9aS,9bR)-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-1,2,7-triol.

Molecular Properties

Compound Name(1S,2R,3aS,7S,9S,9aS,9bR)-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-1,2,7-triol
PubChem CID16723326
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(1S,2R,3aS,7S,9S,9aS,9bR)-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-1,2,7-triol
SMILESC[C@H]1C[C@H](O)C=C2CC[C@@H]3O[C@@H](O)[C@@](C)(O)[C@@H]3[C@@]21C
InChIInChI=1S/C15H24O4/c1-8-6-10(16)7-9-4-5-11-12(14(8,9)2)15(3,18)13(17)19-11/h7-8,10-13,16-18H,4-6H2,1-3H3/t8-,10-,11-,12-,13+,14+,15-/m0/s1
InChIKeyFSKATUVMXYAJEV-GKADYDSRSA-N
XLogP1.20
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2R,3aS,7S,9S,9aS,9bR)-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-1,2,7-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3aS,7S,9S,9aS,9bR)-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-1,2,7-triol?
The IUPAC name of (1S,2R,3aS,7S,9S,9aS,9bR)-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-1,2,7-triol (CID 16723326) is (1S,2R,3aS,7S,9S,9aS,9bR)-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-1,2,7-triol.
What is the SMILES notation for (1S,2R,3aS,7S,9S,9aS,9bR)-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-1,2,7-triol?
The canonical SMILES for (1S,2R,3aS,7S,9S,9aS,9bR)-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-1,2,7-triol is C[C@H]1C[C@H](O)C=C2CC[C@@H]3O[C@@H](O)[C@@](C)(O)[C@@H]3[C@@]21C.
What is the InChIKey of (1S,2R,3aS,7S,9S,9aS,9bR)-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-1,2,7-triol?
The InChIKey is FSKATUVMXYAJEV-GKADYDSRSA-N. The full InChI is InChI=1S/C15H24O4/c1-8-6-10(16)7-9-4-5-11-12(14(8,9)2)15(3,18)13(17)19-11/h7-8,10-13,16-18H,4-6H2,1-3H3/t8-,10-,11-,12-,13+,14+,15-/m0/s1.
What are the key properties of (1S,2R,3aS,7S,9S,9aS,9bR)-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-1,2,7-triol?
(1S,2R,3aS,7S,9S,9aS,9bR)-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-1,2,7-triol has a molecular weight of 268.35 g/mol, XLogP of 1.20, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3aS,7S,9S,9aS,9bR)-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-1,2,7-triol is sourced from PubChem (CID 16723326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).