(1R,5S,5aS,9aS,9bS)-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1,5,9b-triol

C15H24O4 — CID 14017881

IUPAC(1R,5S,5aS,9aS,9bS)-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1,5,9b-triol
SMILESCC1(C)CCC[C@@]2(C)[C@H]1[C@@H](O)C=C1CO[C@@H](O)[C@@]12O
InChIInChI=1S/C15H24O4/c1-13(2)5-4-6-14(3)11(13)10(16)7-9-8-19-12(17)15(9,14)18/h7,10-12,16-18H,4-6,8H2,1-3H3/t10-,11-,12+,14-,15-/m0/s1
InChIKeyFRWRTYDHUNFKOE-QIRZIZBZSA-N
MW268.35 g/mol
LogP1.20
Rot. Bonds

About (1R,5S,5aS,9aS,9bS)-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1,5,9b-triol

(1R,5S,5aS,9aS,9bS)-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1,5,9b-triol (PubChem CID 14017881) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (1R,5S,5aS,9aS,9bS)-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1,5,9b-triol.

Molecular Properties

Compound Name(1R,5S,5aS,9aS,9bS)-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1,5,9b-triol
PubChem CID14017881
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(1R,5S,5aS,9aS,9bS)-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1,5,9b-triol
SMILESCC1(C)CCC[C@@]2(C)[C@H]1[C@@H](O)C=C1CO[C@@H](O)[C@@]12O
InChIInChI=1S/C15H24O4/c1-13(2)5-4-6-14(3)11(13)10(16)7-9-8-19-12(17)15(9,14)18/h7,10-12,16-18H,4-6,8H2,1-3H3/t10-,11-,12+,14-,15-/m0/s1
InChIKeyFRWRTYDHUNFKOE-QIRZIZBZSA-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 (1R,5S,5aS,9aS,9bS)-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1,5,9b-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,5aS,9aS,9bS)-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1,5,9b-triol?
The IUPAC name of (1R,5S,5aS,9aS,9bS)-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1,5,9b-triol (CID 14017881) is (1R,5S,5aS,9aS,9bS)-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1,5,9b-triol.
What is the SMILES notation for (1R,5S,5aS,9aS,9bS)-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1,5,9b-triol?
The canonical SMILES for (1R,5S,5aS,9aS,9bS)-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1,5,9b-triol is CC1(C)CCC[C@@]2(C)[C@H]1[C@@H](O)C=C1CO[C@@H](O)[C@@]12O.
What is the InChIKey of (1R,5S,5aS,9aS,9bS)-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1,5,9b-triol?
The InChIKey is FRWRTYDHUNFKOE-QIRZIZBZSA-N. The full InChI is InChI=1S/C15H24O4/c1-13(2)5-4-6-14(3)11(13)10(16)7-9-8-19-12(17)15(9,14)18/h7,10-12,16-18H,4-6,8H2,1-3H3/t10-,11-,12+,14-,15-/m0/s1.
What are the key properties of (1R,5S,5aS,9aS,9bS)-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1,5,9b-triol?
(1R,5S,5aS,9aS,9bS)-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1,5,9b-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 (1R,5S,5aS,9aS,9bS)-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1,5,9b-triol is sourced from PubChem (CID 14017881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).