9a-hydroxy-3-(hydroxymethyl)-5,8a-dimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one

C15H20O4 — CID 162816263

IUPAC9a-hydroxy-3-(hydroxymethyl)-5,8a-dimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one
SMILESCC1=CCCC2(C)CC3(O)OC(=O)C(CO)=C3CC12
InChIInChI=1S/C15H20O4/c1-9-4-3-5-14(2)8-15(18)12(6-11(9)14)10(7-16)13(17)19-15/h4,11,16,18H,3,5-8H2,1-2H3
InChIKeyAIMASHTUQDZSRJ-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.68
Rot. Bonds1

About 9a-hydroxy-3-(hydroxymethyl)-5,8a-dimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one

9a-hydroxy-3-(hydroxymethyl)-5,8a-dimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one (PubChem CID 162816263) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 9a-hydroxy-3-(hydroxymethyl)-5,8a-dimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name9a-hydroxy-3-(hydroxymethyl)-5,8a-dimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one
PubChem CID162816263
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name9a-hydroxy-3-(hydroxymethyl)-5,8a-dimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one
SMILESCC1=CCCC2(C)CC3(O)OC(=O)C(CO)=C3CC12
InChIInChI=1S/C15H20O4/c1-9-4-3-5-14(2)8-15(18)12(6-11(9)14)10(7-16)13(17)19-15/h4,11,16,18H,3,5-8H2,1-2H3
InChIKeyAIMASHTUQDZSRJ-UHFFFAOYSA-N
XLogP1.68
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9a-hydroxy-3-(hydroxymethyl)-5,8a-dimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one with MolForge

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Related Compounds

(4aS,8aR)-4a,8-dimethyl-1,3,4,5,6,8a-hexahydronaphthalen-2-one
CID 129409996
(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
(9a-hydroxy-3,5,8a-trimethyl-2-oxo-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-8-yl) acetate
CID 78173140
[(4aR,8aS,9aS)-9a-hydroxy-3,8a-dimethyl-2-oxo-4a,9-dihydro-4H-benzo[f][1]benzofuran-5-yl]methyl acetate
CID 163099903
(1S,2R,4R,7E)-12-(hydroxymethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-13-one
CID 14466147
[(4aS,8R,8aR,9aS)-9a-hydroxy-3,8a-dimethyl-5-methylidene-2-oxo-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8-yl] acetate
CID 14258972
8,9,9a-trihydroxy-3,5,8a-trimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one
CID 162933298
(1R,8S,9S,11S)-4-(hydroxymethyl)-8,12,12-trimethyl-2,10-dioxatetracyclo[7.4.0.01,5.09,11]tridec-4-en-3-one
CID 134167861
(2S,4aR,8aR)-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one
CID 71587143
2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-ol;methane
CID 157399414
4a,9a-dihydroxy-3,5,8a-trimethyl-8,9-dihydro-4H-benzo[f][1]benzofuran-2,7-dione
CID 163139763

Frequently Asked Questions

What is the IUPAC name of 9a-hydroxy-3-(hydroxymethyl)-5,8a-dimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one?
The IUPAC name of 9a-hydroxy-3-(hydroxymethyl)-5,8a-dimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one (CID 162816263) is 9a-hydroxy-3-(hydroxymethyl)-5,8a-dimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one.
What is the SMILES notation for 9a-hydroxy-3-(hydroxymethyl)-5,8a-dimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one?
The canonical SMILES for 9a-hydroxy-3-(hydroxymethyl)-5,8a-dimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one is CC1=CCCC2(C)CC3(O)OC(=O)C(CO)=C3CC12.
What is the InChIKey of 9a-hydroxy-3-(hydroxymethyl)-5,8a-dimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one?
The InChIKey is AIMASHTUQDZSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-9-4-3-5-14(2)8-15(18)12(6-11(9)14)10(7-16)13(17)19-15/h4,11,16,18H,3,5-8H2,1-2H3.
What are the key properties of 9a-hydroxy-3-(hydroxymethyl)-5,8a-dimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one?
9a-hydroxy-3-(hydroxymethyl)-5,8a-dimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one has a molecular weight of 264.32 g/mol, XLogP of 1.68, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9a-hydroxy-3-(hydroxymethyl)-5,8a-dimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one is sourced from PubChem (CID 162816263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).