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

C15H20O4 — CID 162912462

IUPAC8,9a-dihydroxy-3,4a,5-trimethyl-7,8,8a,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one
SMILESCC1=CCC(O)C2CC3(O)OC(=O)C(C)=C3CC12C
InChIInChI=1S/C15H20O4/c1-8-4-5-12(16)11-7-15(18)10(6-14(8,11)3)9(2)13(17)19-15/h4,11-12,16,18H,5-7H2,1-3H3
InChIKeyGBAWDNPOGWZKDX-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.68
Rot. Bonds

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

8,9a-dihydroxy-3,4a,5-trimethyl-7,8,8a,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one (PubChem CID 162912462) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 8,9a-dihydroxy-3,4a,5-trimethyl-7,8,8a,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name8,9a-dihydroxy-3,4a,5-trimethyl-7,8,8a,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one
PubChem CID162912462
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name8,9a-dihydroxy-3,4a,5-trimethyl-7,8,8a,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one
SMILESCC1=CCC(O)C2CC3(O)OC(=O)C(C)=C3CC12C
InChIInChI=1S/C15H20O4/c1-8-4-5-12(16)11-7-15(18)10(6-14(8,11)3)9(2)13(17)19-15/h4,11-12,16,18H,5-7H2,1-3H3
InChIKeyGBAWDNPOGWZKDX-UHFFFAOYSA-N
XLogP1.68
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 ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8,9a-dihydroxy-3,4a,5-trimethyl-7,8,8a,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one?
The IUPAC name of 8,9a-dihydroxy-3,4a,5-trimethyl-7,8,8a,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one (CID 162912462) is 8,9a-dihydroxy-3,4a,5-trimethyl-7,8,8a,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one.
What is the SMILES notation for 8,9a-dihydroxy-3,4a,5-trimethyl-7,8,8a,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one?
The canonical SMILES for 8,9a-dihydroxy-3,4a,5-trimethyl-7,8,8a,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one is CC1=CCC(O)C2CC3(O)OC(=O)C(C)=C3CC12C.
What is the InChIKey of 8,9a-dihydroxy-3,4a,5-trimethyl-7,8,8a,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one?
The InChIKey is GBAWDNPOGWZKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-8-4-5-12(16)11-7-15(18)10(6-14(8,11)3)9(2)13(17)19-15/h4,11-12,16,18H,5-7H2,1-3H3.
What are the key properties of 8,9a-dihydroxy-3,4a,5-trimethyl-7,8,8a,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one?
8,9a-dihydroxy-3,4a,5-trimethyl-7,8,8a,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one has a molecular weight of 264.32 g/mol, XLogP of 1.68, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9a-dihydroxy-3,4a,5-trimethyl-7,8,8a,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one is sourced from PubChem (CID 162912462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).