(3aS,5aS,8S,9bS)-8-hydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one

C15H20O3 — CID 11459313

IUPAC(3aS,5aS,8S,9bS)-8-hydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one
SMILESC=C1C(=O)O[C@@H]2C3=C(C)[C@@H](O)CC[C@]3(C)CC[C@@H]12
InChIInChI=1S/C15H20O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h10-11,13,16H,1,4-7H2,2-3H3/t10-,11-,13-,15-/m0/s1
InChIKeyWLJQSNNKIQSGBT-UHXUCMFUSA-N
MW248.32 g/mol
LogP2.36
Rot. Bonds

About (3aS,5aS,8S,9bS)-8-hydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one

(3aS,5aS,8S,9bS)-8-hydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one (PubChem CID 11459313) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (3aS,5aS,8S,9bS)-8-hydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one.

Molecular Properties

Compound Name(3aS,5aS,8S,9bS)-8-hydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one
PubChem CID11459313
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(3aS,5aS,8S,9bS)-8-hydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one
SMILESC=C1C(=O)O[C@@H]2C3=C(C)[C@@H](O)CC[C@]3(C)CC[C@@H]12
InChIInChI=1S/C15H20O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h10-11,13,16H,1,4-7H2,2-3H3/t10-,11-,13-,15-/m0/s1
InChIKeyWLJQSNNKIQSGBT-UHXUCMFUSA-N
XLogP2.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,5aS,8S,9bS)-8-hydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one?
The IUPAC name of (3aS,5aS,8S,9bS)-8-hydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one (CID 11459313) is (3aS,5aS,8S,9bS)-8-hydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one.
What is the SMILES notation for (3aS,5aS,8S,9bS)-8-hydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one?
The canonical SMILES for (3aS,5aS,8S,9bS)-8-hydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one is C=C1C(=O)O[C@@H]2C3=C(C)[C@@H](O)CC[C@]3(C)CC[C@@H]12.
What is the InChIKey of (3aS,5aS,8S,9bS)-8-hydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one?
The InChIKey is WLJQSNNKIQSGBT-UHXUCMFUSA-N. The full InChI is InChI=1S/C15H20O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h10-11,13,16H,1,4-7H2,2-3H3/t10-,11-,13-,15-/m0/s1.
What are the key properties of (3aS,5aS,8S,9bS)-8-hydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one?
(3aS,5aS,8S,9bS)-8-hydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one has a molecular weight of 248.32 g/mol, XLogP of 2.36, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aS,8S,9bS)-8-hydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one is sourced from PubChem (CID 11459313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).