(4aS,8aS)-5,8a-dimethyl-4a,9-dihydro-4H-benzo[f][1]benzofuran

C14H16O — CID 162979236

IUPAC(4aS,8aS)-5,8a-dimethyl-4a,9-dihydro-4H-benzo[f][1]benzofuran
SMILESCC1=CC=C[C@]2(C)Cc3occc3C[C@@H]12
InChIInChI=1S/C14H16O/c1-10-4-3-6-14(2)9-13-11(5-7-15-13)8-12(10)14/h3-7,12H,8-9H2,1-2H3/t12-,14+/m0/s1
InChIKeyLLXPXVCHMDEMQA-GXTWGEPZSA-N
MW200.28 g/mol
LogP3.52
Rot. Bonds

About (4aS,8aS)-5,8a-dimethyl-4a,9-dihydro-4H-benzo[f][1]benzofuran

(4aS,8aS)-5,8a-dimethyl-4a,9-dihydro-4H-benzo[f][1]benzofuran (PubChem CID 162979236) has the molecular formula C14H16O and a molecular weight of 200.28 g/mol. Its IUPAC name is (4aS,8aS)-5,8a-dimethyl-4a,9-dihydro-4H-benzo[f][1]benzofuran.

Molecular Properties

Compound Name(4aS,8aS)-5,8a-dimethyl-4a,9-dihydro-4H-benzo[f][1]benzofuran
PubChem CID162979236
Molecular FormulaC14H16O
Molecular Weight200.28 g/mol
Exact Mass200.12
IUPAC Name(4aS,8aS)-5,8a-dimethyl-4a,9-dihydro-4H-benzo[f][1]benzofuran
SMILESCC1=CC=C[C@]2(C)Cc3occc3C[C@@H]12
InChIInChI=1S/C14H16O/c1-10-4-3-6-14(2)9-13-11(5-7-15-13)8-12(10)14/h3-7,12H,8-9H2,1-2H3/t12-,14+/m0/s1
InChIKeyLLXPXVCHMDEMQA-GXTWGEPZSA-N
XLogP3.52
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (4aS,8aS)-5,8a-dimethyl-4a,9-dihydro-4H-benzo[f][1]benzofuran 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 (4aS,8aS)-5,8a-dimethyl-4a,9-dihydro-4H-benzo[f][1]benzofuran?
The IUPAC name of (4aS,8aS)-5,8a-dimethyl-4a,9-dihydro-4H-benzo[f][1]benzofuran (CID 162979236) is (4aS,8aS)-5,8a-dimethyl-4a,9-dihydro-4H-benzo[f][1]benzofuran.
What is the SMILES notation for (4aS,8aS)-5,8a-dimethyl-4a,9-dihydro-4H-benzo[f][1]benzofuran?
The canonical SMILES for (4aS,8aS)-5,8a-dimethyl-4a,9-dihydro-4H-benzo[f][1]benzofuran is CC1=CC=C[C@]2(C)Cc3occc3C[C@@H]12.
What is the InChIKey of (4aS,8aS)-5,8a-dimethyl-4a,9-dihydro-4H-benzo[f][1]benzofuran?
The InChIKey is LLXPXVCHMDEMQA-GXTWGEPZSA-N. The full InChI is InChI=1S/C14H16O/c1-10-4-3-6-14(2)9-13-11(5-7-15-13)8-12(10)14/h3-7,12H,8-9H2,1-2H3/t12-,14+/m0/s1.
What are the key properties of (4aS,8aS)-5,8a-dimethyl-4a,9-dihydro-4H-benzo[f][1]benzofuran?
(4aS,8aS)-5,8a-dimethyl-4a,9-dihydro-4H-benzo[f][1]benzofuran has a molecular weight of 200.28 g/mol, XLogP of 3.52, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-5,8a-dimethyl-4a,9-dihydro-4H-benzo[f][1]benzofuran is sourced from PubChem (CID 162979236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).