1-hydroxy-6,6-dimethyl-1,3,5,5a,9a,9b-hexahydrobenzo[e][2]benzofuran-9-one

C14H18O3 — CID 14433063

IUPAC1-hydroxy-6,6-dimethyl-1,3,5,5a,9a,9b-hexahydrobenzo[e][2]benzofuran-9-one
SMILESCC1(C)C=CC(=O)C2C3C(=CCC21)COC3O
InChIInChI=1S/C14H18O3/c1-14(2)6-5-10(15)12-9(14)4-3-8-7-17-13(16)11(8)12/h3,5-6,9,11-13,16H,4,7H2,1-2H3
InChIKeyRBUVATMDYDGAJH-UHFFFAOYSA-N
MW234.29 g/mol
LogP1.68
Rot. Bonds

About 1-hydroxy-6,6-dimethyl-1,3,5,5a,9a,9b-hexahydrobenzo[e][2]benzofuran-9-one

1-hydroxy-6,6-dimethyl-1,3,5,5a,9a,9b-hexahydrobenzo[e][2]benzofuran-9-one (PubChem CID 14433063) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 1-hydroxy-6,6-dimethyl-1,3,5,5a,9a,9b-hexahydrobenzo[e][2]benzofuran-9-one.

Molecular Properties

Compound Name1-hydroxy-6,6-dimethyl-1,3,5,5a,9a,9b-hexahydrobenzo[e][2]benzofuran-9-one
PubChem CID14433063
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name1-hydroxy-6,6-dimethyl-1,3,5,5a,9a,9b-hexahydrobenzo[e][2]benzofuran-9-one
SMILESCC1(C)C=CC(=O)C2C3C(=CCC21)COC3O
InChIInChI=1S/C14H18O3/c1-14(2)6-5-10(15)12-9(14)4-3-8-7-17-13(16)11(8)12/h3,5-6,9,11-13,16H,4,7H2,1-2H3
InChIKeyRBUVATMDYDGAJH-UHFFFAOYSA-N
XLogP1.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-hydroxy-6,6-dimethyl-1,3,5,5a,9a,9b-hexahydrobenzo[e][2]benzofuran-9-one?
The IUPAC name of 1-hydroxy-6,6-dimethyl-1,3,5,5a,9a,9b-hexahydrobenzo[e][2]benzofuran-9-one (CID 14433063) is 1-hydroxy-6,6-dimethyl-1,3,5,5a,9a,9b-hexahydrobenzo[e][2]benzofuran-9-one.
What is the SMILES notation for 1-hydroxy-6,6-dimethyl-1,3,5,5a,9a,9b-hexahydrobenzo[e][2]benzofuran-9-one?
The canonical SMILES for 1-hydroxy-6,6-dimethyl-1,3,5,5a,9a,9b-hexahydrobenzo[e][2]benzofuran-9-one is CC1(C)C=CC(=O)C2C3C(=CCC21)COC3O.
What is the InChIKey of 1-hydroxy-6,6-dimethyl-1,3,5,5a,9a,9b-hexahydrobenzo[e][2]benzofuran-9-one?
The InChIKey is RBUVATMDYDGAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-14(2)6-5-10(15)12-9(14)4-3-8-7-17-13(16)11(8)12/h3,5-6,9,11-13,16H,4,7H2,1-2H3.
What are the key properties of 1-hydroxy-6,6-dimethyl-1,3,5,5a,9a,9b-hexahydrobenzo[e][2]benzofuran-9-one?
1-hydroxy-6,6-dimethyl-1,3,5,5a,9a,9b-hexahydrobenzo[e][2]benzofuran-9-one has a molecular weight of 234.29 g/mol, XLogP of 1.68, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-6,6-dimethyl-1,3,5,5a,9a,9b-hexahydrobenzo[e][2]benzofuran-9-one is sourced from PubChem (CID 14433063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).