8,9,9a-trihydroxy-3,5,8a-trimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one

C15H20O5 — CID 162933298

IUPAC8,9,9a-trihydroxy-3,5,8a-trimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one
SMILESCC1=CCC(O)C2(C)C1CC1=C(C)C(=O)OC1(O)C2O
InChIInChI=1S/C15H20O5/c1-7-4-5-11(16)14(3)9(7)6-10-8(2)12(17)20-15(10,19)13(14)18/h4,9,11,13,16,18-19H,5-6H2,1-3H3
InChIKeyVLNOGWIBWSHOBD-UHFFFAOYSA-N
MW280.32 g/mol
LogP0.65
Rot. Bonds

About 8,9,9a-trihydroxy-3,5,8a-trimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one

8,9,9a-trihydroxy-3,5,8a-trimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one (PubChem CID 162933298) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is 8,9,9a-trihydroxy-3,5,8a-trimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name8,9,9a-trihydroxy-3,5,8a-trimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one
PubChem CID162933298
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name8,9,9a-trihydroxy-3,5,8a-trimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one
SMILESCC1=CCC(O)C2(C)C1CC1=C(C)C(=O)OC1(O)C2O
InChIInChI=1S/C15H20O5/c1-7-4-5-11(16)14(3)9(7)6-10-8(2)12(17)20-15(10,19)13(14)18/h4,9,11,13,16,18-19H,5-6H2,1-3H3
InChIKeyVLNOGWIBWSHOBD-UHFFFAOYSA-N
XLogP0.65
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8,9,9a-trihydroxy-3,5,8a-trimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one with MolForge

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Related Compounds

(5R,7S,7aR)-5-tert-butyl-7,7a-dihydroxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one
CID 135045154
(9a-hydroxy-3,5,8a-trimethyl-2-oxo-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-8-yl) acetate
CID 78173140
(4R,8R,8aR)-4,8,9a-trihydroxy-3,5,8a-trimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one
CID 102597496
[(1S,7S,13R,14S)-7-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-14-yl] acetate
CID 162936949
8,9a-dihydroxy-3,4a,5-trimethyl-7,8,8a,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one
CID 162912462
(1R,7S,8R,9R,10S,12R)-8-hydroxy-7-methoxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one
CID 102441212
(4aS,8aR)-9a-hydroxy-3,8a-dimethyl-5-methylidene-4,4a,6,9-tetrahydrobenzo[f][1]benzofuran-2-one
CID 163189392
(8aS,9aS)-9a-hydroxy-3,8a-dimethyl-5-methylidene-4,4a,6,9-tetrahydrobenzo[f][1]benzofuran-2-one
CID 171669711
(4aR,5S,8aS,9S,9aS)-9,9a-dihydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-one
CID 38358020
(3aR,4aS,8R,8aR,9aR)-8-hydroxy-5,8a-dimethyl-3-methylidene-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one
CID 163189296
(3aS,8S,8aR)-8-hydroxy-1,3a,5,8-tetramethyl-6,7,8a,9-tetrahydro-4H-azuleno[6,5-b]furan-2-one
CID 163087325
9a-hydroxy-3-(hydroxymethyl)-5,8a-dimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one
CID 162816263

Frequently Asked Questions

What is the IUPAC name of 8,9,9a-trihydroxy-3,5,8a-trimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one?
The IUPAC name of 8,9,9a-trihydroxy-3,5,8a-trimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one (CID 162933298) is 8,9,9a-trihydroxy-3,5,8a-trimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one.
What is the SMILES notation for 8,9,9a-trihydroxy-3,5,8a-trimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one?
The canonical SMILES for 8,9,9a-trihydroxy-3,5,8a-trimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one is CC1=CCC(O)C2(C)C1CC1=C(C)C(=O)OC1(O)C2O.
What is the InChIKey of 8,9,9a-trihydroxy-3,5,8a-trimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one?
The InChIKey is VLNOGWIBWSHOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-7-4-5-11(16)14(3)9(7)6-10-8(2)12(17)20-15(10,19)13(14)18/h4,9,11,13,16,18-19H,5-6H2,1-3H3.
What are the key properties of 8,9,9a-trihydroxy-3,5,8a-trimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one?
8,9,9a-trihydroxy-3,5,8a-trimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one has a molecular weight of 280.32 g/mol, XLogP of 0.65, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9,9a-trihydroxy-3,5,8a-trimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one is sourced from PubChem (CID 162933298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).