(3aR,8aS,9aR)-6,8-dihydroxy-5,8a-dimethyl-3-methylidene-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one

C15H20O4 — CID 155512945

IUPAC(3aR,8aS,9aR)-6,8-dihydroxy-5,8a-dimethyl-3-methylidene-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one
SMILESC=C1C(=O)O[C@@H]2C[C@@]3(C)C(=C(C)C(O)CC3O)C[C@H]12
InChIInChI=1S/C15H20O4/c1-7-9-4-10-8(2)11(16)5-13(17)15(10,3)6-12(9)19-14(7)18/h9,11-13,16-17H,1,4-6H2,2-3H3/t9-,11?,12-,13?,15+/m1/s1
InChIKeyXCGRJSZSZBYZRC-IPEDGIFVSA-N
MW264.32 g/mol
LogP1.33
Rot. Bonds

About (3aR,8aS,9aR)-6,8-dihydroxy-5,8a-dimethyl-3-methylidene-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one

(3aR,8aS,9aR)-6,8-dihydroxy-5,8a-dimethyl-3-methylidene-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one (PubChem CID 155512945) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (3aR,8aS,9aR)-6,8-dihydroxy-5,8a-dimethyl-3-methylidene-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3aR,8aS,9aR)-6,8-dihydroxy-5,8a-dimethyl-3-methylidene-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one
PubChem CID155512945
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(3aR,8aS,9aR)-6,8-dihydroxy-5,8a-dimethyl-3-methylidene-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one
SMILESC=C1C(=O)O[C@@H]2C[C@@]3(C)C(=C(C)C(O)CC3O)C[C@H]12
InChIInChI=1S/C15H20O4/c1-7-9-4-10-8(2)11(16)5-13(17)15(10,3)6-12(9)19-14(7)18/h9,11-13,16-17H,1,4-6H2,2-3H3/t9-,11?,12-,13?,15+/m1/s1
InChIKeyXCGRJSZSZBYZRC-IPEDGIFVSA-N
XLogP1.33
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (3aR,8aS,9aR)-6,8-dihydroxy-5,8a-dimethyl-3-methylidene-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one?
The IUPAC name of (3aR,8aS,9aR)-6,8-dihydroxy-5,8a-dimethyl-3-methylidene-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one (CID 155512945) is (3aR,8aS,9aR)-6,8-dihydroxy-5,8a-dimethyl-3-methylidene-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one.
What is the SMILES notation for (3aR,8aS,9aR)-6,8-dihydroxy-5,8a-dimethyl-3-methylidene-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one?
The canonical SMILES for (3aR,8aS,9aR)-6,8-dihydroxy-5,8a-dimethyl-3-methylidene-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one is C=C1C(=O)O[C@@H]2C[C@@]3(C)C(=C(C)C(O)CC3O)C[C@H]12.
What is the InChIKey of (3aR,8aS,9aR)-6,8-dihydroxy-5,8a-dimethyl-3-methylidene-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one?
The InChIKey is XCGRJSZSZBYZRC-IPEDGIFVSA-N. The full InChI is InChI=1S/C15H20O4/c1-7-9-4-10-8(2)11(16)5-13(17)15(10,3)6-12(9)19-14(7)18/h9,11-13,16-17H,1,4-6H2,2-3H3/t9-,11?,12-,13?,15+/m1/s1.
What are the key properties of (3aR,8aS,9aR)-6,8-dihydroxy-5,8a-dimethyl-3-methylidene-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one?
(3aR,8aS,9aR)-6,8-dihydroxy-5,8a-dimethyl-3-methylidene-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one has a molecular weight of 264.32 g/mol, XLogP of 1.33, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aS,9aR)-6,8-dihydroxy-5,8a-dimethyl-3-methylidene-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one is sourced from PubChem (CID 155512945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).