4-hydroxy-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one

C13H18O3 — CID 22463400

IUPAC4-hydroxy-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one
SMILESCC1OC(=O)C2=CC3CCCCC3C(O)C21
InChIInChI=1S/C13H18O3/c1-7-11-10(13(15)16-7)6-8-4-2-3-5-9(8)12(11)14/h6-9,11-12,14H,2-5H2,1H3
InChIKeyBTPBWQBHSGSMOH-UHFFFAOYSA-N
MW222.28 g/mol
LogP1.66
Rot. Bonds

About 4-hydroxy-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one

4-hydroxy-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one (PubChem CID 22463400) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 4-hydroxy-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one.

Molecular Properties

Compound Name4-hydroxy-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one
PubChem CID22463400
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name4-hydroxy-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one
SMILESCC1OC(=O)C2=CC3CCCCC3C(O)C21
InChIInChI=1S/C13H18O3/c1-7-11-10(13(15)16-7)6-8-4-2-3-5-9(8)12(11)14/h6-9,11-12,14H,2-5H2,1H3
InChIKeyBTPBWQBHSGSMOH-UHFFFAOYSA-N
XLogP1.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-hydroxy-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one?
The IUPAC name of 4-hydroxy-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one (CID 22463400) is 4-hydroxy-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one.
What is the SMILES notation for 4-hydroxy-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one?
The canonical SMILES for 4-hydroxy-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one is CC1OC(=O)C2=CC3CCCCC3C(O)C21.
What is the InChIKey of 4-hydroxy-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one?
The InChIKey is BTPBWQBHSGSMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-7-11-10(13(15)16-7)6-8-4-2-3-5-9(8)12(11)14/h6-9,11-12,14H,2-5H2,1H3.
What are the key properties of 4-hydroxy-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one?
4-hydroxy-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one has a molecular weight of 222.28 g/mol, XLogP of 1.66, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one is sourced from PubChem (CID 22463400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).