(3aR,5S,8aS)-5-hexyl-3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one

C14H24O3 — CID 101155126

IUPAC(3aR,5S,8aS)-5-hexyl-3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one
SMILESCCCCCC[C@H]1CCC[C@@H]2OC(=O)C[C@H]2O1
InChIInChI=1S/C14H24O3/c1-2-3-4-5-7-11-8-6-9-12-13(16-11)10-14(15)17-12/h11-13H,2-10H2,1H3/t11-,12-,13+/m0/s1
InChIKeyMVXYGJZQYQOAJW-RWMBFGLXSA-N
MW240.34 g/mol
LogP3.21
Rot. Bonds5

About (3aR,5S,8aS)-5-hexyl-3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one

(3aR,5S,8aS)-5-hexyl-3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one (PubChem CID 101155126) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is (3aR,5S,8aS)-5-hexyl-3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one.

Molecular Properties

Compound Name(3aR,5S,8aS)-5-hexyl-3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one
PubChem CID101155126
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name(3aR,5S,8aS)-5-hexyl-3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one
SMILESCCCCCC[C@H]1CCC[C@@H]2OC(=O)C[C@H]2O1
InChIInChI=1S/C14H24O3/c1-2-3-4-5-7-11-8-6-9-12-13(16-11)10-14(15)17-12/h11-13H,2-10H2,1H3/t11-,12-,13+/m0/s1
InChIKeyMVXYGJZQYQOAJW-RWMBFGLXSA-N
XLogP3.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,5S,8aS)-5-hexyl-3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-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 (3aR,5S,8aS)-5-hexyl-3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one?
The IUPAC name of (3aR,5S,8aS)-5-hexyl-3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one (CID 101155126) is (3aR,5S,8aS)-5-hexyl-3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one.
What is the SMILES notation for (3aR,5S,8aS)-5-hexyl-3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one?
The canonical SMILES for (3aR,5S,8aS)-5-hexyl-3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one is CCCCCC[C@H]1CCC[C@@H]2OC(=O)C[C@H]2O1.
What is the InChIKey of (3aR,5S,8aS)-5-hexyl-3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one?
The InChIKey is MVXYGJZQYQOAJW-RWMBFGLXSA-N. The full InChI is InChI=1S/C14H24O3/c1-2-3-4-5-7-11-8-6-9-12-13(16-11)10-14(15)17-12/h11-13H,2-10H2,1H3/t11-,12-,13+/m0/s1.
What are the key properties of (3aR,5S,8aS)-5-hexyl-3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one?
(3aR,5S,8aS)-5-hexyl-3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one has a molecular weight of 240.34 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,8aS)-5-hexyl-3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one is sourced from PubChem (CID 101155126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).