(3S,3aS,5aR,6S,8R,9aS,9bS)-6,8-dihydroxy-3,5a-dimethyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one

C15H22O4 — CID 14021308

IUPAC(3S,3aS,5aR,6S,8R,9aS,9bS)-6,8-dihydroxy-3,5a-dimethyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one
SMILESC=C1[C@H](O)C[C@H](O)[C@]2(C)CC[C@@H]3[C@H](OC(=O)[C@H]3C)[C@@H]12
InChIInChI=1S/C15H22O4/c1-7-9-4-5-15(3)11(17)6-10(16)8(2)12(15)13(9)19-14(7)18/h7,9-13,16-17H,2,4-6H2,1,3H3/t7-,9-,10+,11-,12+,13-,15-/m0/s1
InChIKeyPFDGLXOOSQNAKH-JADMEOHCSA-N
MW266.34 g/mol
LogP1.26
Rot. Bonds

About (3S,3aS,5aR,6S,8R,9aS,9bS)-6,8-dihydroxy-3,5a-dimethyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one

(3S,3aS,5aR,6S,8R,9aS,9bS)-6,8-dihydroxy-3,5a-dimethyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one (PubChem CID 14021308) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (3S,3aS,5aR,6S,8R,9aS,9bS)-6,8-dihydroxy-3,5a-dimethyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one.

Molecular Properties

Compound Name(3S,3aS,5aR,6S,8R,9aS,9bS)-6,8-dihydroxy-3,5a-dimethyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one
PubChem CID14021308
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(3S,3aS,5aR,6S,8R,9aS,9bS)-6,8-dihydroxy-3,5a-dimethyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one
SMILESC=C1[C@H](O)C[C@H](O)[C@]2(C)CC[C@@H]3[C@H](OC(=O)[C@H]3C)[C@@H]12
InChIInChI=1S/C15H22O4/c1-7-9-4-5-15(3)11(17)6-10(16)8(2)12(15)13(9)19-14(7)18/h7,9-13,16-17H,2,4-6H2,1,3H3/t7-,9-,10+,11-,12+,13-,15-/m0/s1
InChIKeyPFDGLXOOSQNAKH-JADMEOHCSA-N
XLogP1.26
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,3aS,5aR,6S,8R,9aS,9bS)-6,8-dihydroxy-3,5a-dimethyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,5aR,6S,8R,9aS,9bS)-6,8-dihydroxy-3,5a-dimethyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one?
The IUPAC name of (3S,3aS,5aR,6S,8R,9aS,9bS)-6,8-dihydroxy-3,5a-dimethyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one (CID 14021308) is (3S,3aS,5aR,6S,8R,9aS,9bS)-6,8-dihydroxy-3,5a-dimethyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one.
What is the SMILES notation for (3S,3aS,5aR,6S,8R,9aS,9bS)-6,8-dihydroxy-3,5a-dimethyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one?
The canonical SMILES for (3S,3aS,5aR,6S,8R,9aS,9bS)-6,8-dihydroxy-3,5a-dimethyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one is C=C1[C@H](O)C[C@H](O)[C@]2(C)CC[C@@H]3[C@H](OC(=O)[C@H]3C)[C@@H]12.
What is the InChIKey of (3S,3aS,5aR,6S,8R,9aS,9bS)-6,8-dihydroxy-3,5a-dimethyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one?
The InChIKey is PFDGLXOOSQNAKH-JADMEOHCSA-N. The full InChI is InChI=1S/C15H22O4/c1-7-9-4-5-15(3)11(17)6-10(16)8(2)12(15)13(9)19-14(7)18/h7,9-13,16-17H,2,4-6H2,1,3H3/t7-,9-,10+,11-,12+,13-,15-/m0/s1.
What are the key properties of (3S,3aS,5aR,6S,8R,9aS,9bS)-6,8-dihydroxy-3,5a-dimethyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one?
(3S,3aS,5aR,6S,8R,9aS,9bS)-6,8-dihydroxy-3,5a-dimethyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one has a molecular weight of 266.34 g/mol, XLogP of 1.26, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,5aR,6S,8R,9aS,9bS)-6,8-dihydroxy-3,5a-dimethyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one is sourced from PubChem (CID 14021308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).