(3aR,5aS,6R,9aR,9bR)-6-hydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-2,7-dione

C15H18O4 — CID 162911590

IUPAC(3aR,5aS,6R,9aR,9bR)-6-hydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-2,7-dione
SMILESC=C1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)[C@@H](O)C(=O)C=C(C)[C@@H]21
InChIInChI=1S/C15H18O4/c1-7-6-10(16)13(17)15(3)5-4-9-8(2)14(18)19-12(9)11(7)15/h6,9,11-13,17H,2,4-5H2,1,3H3/t9-,11+,12-,13+,15+/m1/s1
InChIKeyOUPKJRAFJRTDMN-HJPYRHJCSA-N
MW262.30 g/mol
LogP1.39
Rot. Bonds

About (3aR,5aS,6R,9aR,9bR)-6-hydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-2,7-dione

(3aR,5aS,6R,9aR,9bR)-6-hydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-2,7-dione (PubChem CID 162911590) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is (3aR,5aS,6R,9aR,9bR)-6-hydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-2,7-dione.

Molecular Properties

Compound Name(3aR,5aS,6R,9aR,9bR)-6-hydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-2,7-dione
PubChem CID162911590
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name(3aR,5aS,6R,9aR,9bR)-6-hydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-2,7-dione
SMILESC=C1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)[C@@H](O)C(=O)C=C(C)[C@@H]21
InChIInChI=1S/C15H18O4/c1-7-6-10(16)13(17)15(3)5-4-9-8(2)14(18)19-12(9)11(7)15/h6,9,11-13,17H,2,4-5H2,1,3H3/t9-,11+,12-,13+,15+/m1/s1
InChIKeyOUPKJRAFJRTDMN-HJPYRHJCSA-N
XLogP1.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,5aS,6R,9aR,9bR)-6-hydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-2,7-dione with MolForge

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Related Compounds

(3S,3aS,5aR,6S,9aR,9bS)-6-hydroxy-3,5a,9-trimethyl-3a,4,5,6,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-2,7-dione
CID 162975960
[(3aS,5aS,6S,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] acetate
CID 163014836
[(3aS,5aR,6R,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] acetate
CID 25171948
5a,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-2-one
CID 14467711
[(3aS,5aR,6R,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] benzoate
CID 164623299
(3aS,5aS,8S,9S,9aS,9bR)-8-hydroxy-5a,9-dimethyl-3-methylidene-4,5,8,9,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one
CID 10955904
(3aS,6S,6aS,9aR,9bS)-6a-chloro-6-hydroxy-6,9-dimethyl-3-methylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one
CID 14466138
(1S,2S,6R,9R,10S,12R,14S)-10-hydroxy-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-4-one
CID 163016795
(1S,6S,9R,10S,14S)-10-hydroxy-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-4-one
CID 118701113
(3aS,5aS,9aR,9bR)-5a-methyl-3,9-dimethylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 25136690
(1S,2S,6S,9S,11S,12R,14R)-11-hydroxy-9,14-dimethyl-5-methylidene-3,10,13-trioxatetracyclo[7.5.1.02,6.012,14]pentadecane-4,15-dione
CID 162821786
(3aS,6aS,9aR,9bS)-6a-hydroxy-9-methyl-3,6-dimethylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one
CID 14589132

Frequently Asked Questions

What is the IUPAC name of (3aR,5aS,6R,9aR,9bR)-6-hydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-2,7-dione?
The IUPAC name of (3aR,5aS,6R,9aR,9bR)-6-hydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-2,7-dione (CID 162911590) is (3aR,5aS,6R,9aR,9bR)-6-hydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-2,7-dione.
What is the SMILES notation for (3aR,5aS,6R,9aR,9bR)-6-hydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-2,7-dione?
The canonical SMILES for (3aR,5aS,6R,9aR,9bR)-6-hydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-2,7-dione is C=C1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)[C@@H](O)C(=O)C=C(C)[C@@H]21.
What is the InChIKey of (3aR,5aS,6R,9aR,9bR)-6-hydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-2,7-dione?
The InChIKey is OUPKJRAFJRTDMN-HJPYRHJCSA-N. The full InChI is InChI=1S/C15H18O4/c1-7-6-10(16)13(17)15(3)5-4-9-8(2)14(18)19-12(9)11(7)15/h6,9,11-13,17H,2,4-5H2,1,3H3/t9-,11+,12-,13+,15+/m1/s1.
What are the key properties of (3aR,5aS,6R,9aR,9bR)-6-hydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-2,7-dione?
(3aR,5aS,6R,9aR,9bR)-6-hydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-2,7-dione has a molecular weight of 262.30 g/mol, XLogP of 1.39, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aS,6R,9aR,9bR)-6-hydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-2,7-dione is sourced from PubChem (CID 162911590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).