(3aR,4S,5aR,6S,9aR,9bR)-4,6-dihydroxy-5a-methyl-3,9-dimethylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one

C15H20O4 — CID 50987396

IUPAC(3aR,4S,5aR,6S,9aR,9bR)-4,6-dihydroxy-5a-methyl-3,9-dimethylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
SMILESC=C1C(=O)O[C@H]2[C@H]1[C@@H](O)C[C@@]1(C)[C@@H](O)CCC(=C)[C@@H]21
InChIInChI=1S/C15H20O4/c1-7-4-5-10(17)15(3)6-9(16)11-8(2)14(18)19-13(11)12(7)15/h9-13,16-17H,1-2,4-6H2,3H3/t9-,10-,11+,12-,13-,15-/m0/s1
InChIKeySDBHSYNLYKOZEJ-WBSYEDSCSA-N
MW264.32 g/mol
LogP1.18
Rot. Bonds

About (3aR,4S,5aR,6S,9aR,9bR)-4,6-dihydroxy-5a-methyl-3,9-dimethylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one

(3aR,4S,5aR,6S,9aR,9bR)-4,6-dihydroxy-5a-methyl-3,9-dimethylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one (PubChem CID 50987396) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (3aR,4S,5aR,6S,9aR,9bR)-4,6-dihydroxy-5a-methyl-3,9-dimethylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one.

Molecular Properties

Compound Name(3aR,4S,5aR,6S,9aR,9bR)-4,6-dihydroxy-5a-methyl-3,9-dimethylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
PubChem CID50987396
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(3aR,4S,5aR,6S,9aR,9bR)-4,6-dihydroxy-5a-methyl-3,9-dimethylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
SMILESC=C1C(=O)O[C@H]2[C@H]1[C@@H](O)C[C@@]1(C)[C@@H](O)CCC(=C)[C@@H]21
InChIInChI=1S/C15H20O4/c1-7-4-5-10(17)15(3)6-9(16)11-8(2)14(18)19-13(11)12(7)15/h9-13,16-17H,1-2,4-6H2,3H3/t9-,10-,11+,12-,13-,15-/m0/s1
InChIKeySDBHSYNLYKOZEJ-WBSYEDSCSA-N
XLogP1.18
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 ≤ 51.18
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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Related Compounds

4,6-dihydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one
CID 14191287
(3aR,4S,5aS,6S,9aS,9bR)-4,6-dihydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one
CID 162879391
[(3aR,4S,5aR,6R,9aS,9bR)-6-hydroxy-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
CID 14037314
(3aR,4R,5aR,9aR,9bR)-4-hydroxy-5a-methyl-3,9-dimethylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 162874132
[(3aR,4R,5aR,6R,9aS,9bR)-6-hydroxy-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-4-yl] (5R)-5-hydroxy-2,5-dihydrofuran-3-carboxylate
CID 162789806
[(3aR,4R,5aR,6R,9aS,9bR)-6-hydroxy-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-4-yl] (Z)-2-(hydroxymethyl)but-2-enoate
CID 162925962
(3S,3aR,4S,5aR,6R,9aR,9bR)-4,6-dihydroxy-3,5a-dimethyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one
CID 163187580
6,8-dihydroxy-5a-methyl-3,9-dimethylidene-4-(2-methylpropoxy)-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 162902268
[(3aR,4S,5aR,6R,9aS,9bS)-6-hydroxy-5a-methyl-3-methylidene-2,9-dioxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-4-yl] (2R)-3-hydroxy-2-methylpropanoate
CID 38348805
(3aR,4aR,8R,8aS,9aR)-8-hydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 162930859
(1R,3S,5S,6R,10S,11R)-5-hydroxy-3,12-dimethyl-7-methylidene-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-ene-8,14-dione
CID 155514648
(2R,4R,5R,9S,11S,12S,13R)-2,4,11,12-tetrahydroxy-2,11-dimethyl-6-methylidene-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-7-one
CID 10470746

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5aR,6S,9aR,9bR)-4,6-dihydroxy-5a-methyl-3,9-dimethylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one?
The IUPAC name of (3aR,4S,5aR,6S,9aR,9bR)-4,6-dihydroxy-5a-methyl-3,9-dimethylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one (CID 50987396) is (3aR,4S,5aR,6S,9aR,9bR)-4,6-dihydroxy-5a-methyl-3,9-dimethylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one.
What is the SMILES notation for (3aR,4S,5aR,6S,9aR,9bR)-4,6-dihydroxy-5a-methyl-3,9-dimethylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one?
The canonical SMILES for (3aR,4S,5aR,6S,9aR,9bR)-4,6-dihydroxy-5a-methyl-3,9-dimethylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one is C=C1C(=O)O[C@H]2[C@H]1[C@@H](O)C[C@@]1(C)[C@@H](O)CCC(=C)[C@@H]21.
What is the InChIKey of (3aR,4S,5aR,6S,9aR,9bR)-4,6-dihydroxy-5a-methyl-3,9-dimethylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one?
The InChIKey is SDBHSYNLYKOZEJ-WBSYEDSCSA-N. The full InChI is InChI=1S/C15H20O4/c1-7-4-5-10(17)15(3)6-9(16)11-8(2)14(18)19-13(11)12(7)15/h9-13,16-17H,1-2,4-6H2,3H3/t9-,10-,11+,12-,13-,15-/m0/s1.
What are the key properties of (3aR,4S,5aR,6S,9aR,9bR)-4,6-dihydroxy-5a-methyl-3,9-dimethylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one?
(3aR,4S,5aR,6S,9aR,9bR)-4,6-dihydroxy-5a-methyl-3,9-dimethylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one has a molecular weight of 264.32 g/mol, XLogP of 1.18, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5aR,6S,9aR,9bR)-4,6-dihydroxy-5a-methyl-3,9-dimethylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one is sourced from PubChem (CID 50987396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).