(3aR,8bR)-7-methyl-5-[4-(oxan-2-yloxy)butyl]-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran

C21H28O3 — CID 14554318

IUPAC(3aR,8bR)-7-methyl-5-[4-(oxan-2-yloxy)butyl]-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran
SMILESCc1cc(CCCCOC2CCCCO2)c2c(c1)[C@H]1C=CC[C@H]1O2
InChIInChI=1S/C21H28O3/c1-15-13-16(7-2-4-11-22-20-10-3-5-12-23-20)21-18(14-15)17-8-6-9-19(17)24-21/h6,8,13-14,17,19-20H,2-5,7,9-12H2,1H3/t17-,19-,20?/m1/s1
InChIKeyGIFUBHZEYDGGEP-RIBPFEIKSA-N
MW328.45 g/mol
LogP4.67
Rot. Bonds6

About (3aR,8bR)-7-methyl-5-[4-(oxan-2-yloxy)butyl]-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran

(3aR,8bR)-7-methyl-5-[4-(oxan-2-yloxy)butyl]-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran (PubChem CID 14554318) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is (3aR,8bR)-7-methyl-5-[4-(oxan-2-yloxy)butyl]-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran.

Molecular Properties

Compound Name(3aR,8bR)-7-methyl-5-[4-(oxan-2-yloxy)butyl]-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran
PubChem CID14554318
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name(3aR,8bR)-7-methyl-5-[4-(oxan-2-yloxy)butyl]-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran
SMILESCc1cc(CCCCOC2CCCCO2)c2c(c1)[C@H]1C=CC[C@H]1O2
InChIInChI=1S/C21H28O3/c1-15-13-16(7-2-4-11-22-20-10-3-5-12-23-20)21-18(14-15)17-8-6-9-19(17)24-21/h6,8,13-14,17,19-20H,2-5,7,9-12H2,1H3/t17-,19-,20?/m1/s1
InChIKeyGIFUBHZEYDGGEP-RIBPFEIKSA-N
XLogP4.67
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,8bR)-7-methyl-5-[4-(oxan-2-yloxy)butyl]-3a,8b-dihydro-3H-cyclopenta[b][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 (3aR,8bR)-7-methyl-5-[4-(oxan-2-yloxy)butyl]-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran?
The IUPAC name of (3aR,8bR)-7-methyl-5-[4-(oxan-2-yloxy)butyl]-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran (CID 14554318) is (3aR,8bR)-7-methyl-5-[4-(oxan-2-yloxy)butyl]-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran.
What is the SMILES notation for (3aR,8bR)-7-methyl-5-[4-(oxan-2-yloxy)butyl]-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran?
The canonical SMILES for (3aR,8bR)-7-methyl-5-[4-(oxan-2-yloxy)butyl]-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran is Cc1cc(CCCCOC2CCCCO2)c2c(c1)[C@H]1C=CC[C@H]1O2.
What is the InChIKey of (3aR,8bR)-7-methyl-5-[4-(oxan-2-yloxy)butyl]-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran?
The InChIKey is GIFUBHZEYDGGEP-RIBPFEIKSA-N. The full InChI is InChI=1S/C21H28O3/c1-15-13-16(7-2-4-11-22-20-10-3-5-12-23-20)21-18(14-15)17-8-6-9-19(17)24-21/h6,8,13-14,17,19-20H,2-5,7,9-12H2,1H3/t17-,19-,20?/m1/s1.
What are the key properties of (3aR,8bR)-7-methyl-5-[4-(oxan-2-yloxy)butyl]-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran?
(3aR,8bR)-7-methyl-5-[4-(oxan-2-yloxy)butyl]-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran has a molecular weight of 328.45 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8bR)-7-methyl-5-[4-(oxan-2-yloxy)butyl]-3a,8b-dihydro-3H-cyclopenta[b][1]benzofuran is sourced from PubChem (CID 14554318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).