(8S,8aS)-8-hexyl-4-methyl-2,6,8,8a-tetrahydrofuro[2,3-c]oxepine

C15H24O2 — CID 10999005

IUPAC(8S,8aS)-8-hexyl-4-methyl-2,6,8,8a-tetrahydrofuro[2,3-c]oxepine
SMILESCCCCCC[C@@H]1OCC=C(C)C2=CCO[C@@H]21
InChIInChI=1S/C15H24O2/c1-3-4-5-6-7-14-15-13(9-11-17-15)12(2)8-10-16-14/h8-9,14-15H,3-7,10-11H2,1-2H3/t14-,15-/m0/s1
InChIKeyZOMULPABIKMMJG-GJZGRUSLSA-N
MW236.35 g/mol
LogP3.63
Rot. Bonds5

About (8S,8aS)-8-hexyl-4-methyl-2,6,8,8a-tetrahydrofuro[2,3-c]oxepine

(8S,8aS)-8-hexyl-4-methyl-2,6,8,8a-tetrahydrofuro[2,3-c]oxepine (PubChem CID 10999005) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (8S,8aS)-8-hexyl-4-methyl-2,6,8,8a-tetrahydrofuro[2,3-c]oxepine.

Molecular Properties

Compound Name(8S,8aS)-8-hexyl-4-methyl-2,6,8,8a-tetrahydrofuro[2,3-c]oxepine
PubChem CID10999005
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(8S,8aS)-8-hexyl-4-methyl-2,6,8,8a-tetrahydrofuro[2,3-c]oxepine
SMILESCCCCCC[C@@H]1OCC=C(C)C2=CCO[C@@H]21
InChIInChI=1S/C15H24O2/c1-3-4-5-6-7-14-15-13(9-11-17-15)12(2)8-10-16-14/h8-9,14-15H,3-7,10-11H2,1-2H3/t14-,15-/m0/s1
InChIKeyZOMULPABIKMMJG-GJZGRUSLSA-N
XLogP3.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8S,8aS)-8-hexyl-4-methyl-2,6,8,8a-tetrahydrofuro[2,3-c]oxepine?
The IUPAC name of (8S,8aS)-8-hexyl-4-methyl-2,6,8,8a-tetrahydrofuro[2,3-c]oxepine (CID 10999005) is (8S,8aS)-8-hexyl-4-methyl-2,6,8,8a-tetrahydrofuro[2,3-c]oxepine.
What is the SMILES notation for (8S,8aS)-8-hexyl-4-methyl-2,6,8,8a-tetrahydrofuro[2,3-c]oxepine?
The canonical SMILES for (8S,8aS)-8-hexyl-4-methyl-2,6,8,8a-tetrahydrofuro[2,3-c]oxepine is CCCCCC[C@@H]1OCC=C(C)C2=CCO[C@@H]21.
What is the InChIKey of (8S,8aS)-8-hexyl-4-methyl-2,6,8,8a-tetrahydrofuro[2,3-c]oxepine?
The InChIKey is ZOMULPABIKMMJG-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H24O2/c1-3-4-5-6-7-14-15-13(9-11-17-15)12(2)8-10-16-14/h8-9,14-15H,3-7,10-11H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of (8S,8aS)-8-hexyl-4-methyl-2,6,8,8a-tetrahydrofuro[2,3-c]oxepine?
(8S,8aS)-8-hexyl-4-methyl-2,6,8,8a-tetrahydrofuro[2,3-c]oxepine has a molecular weight of 236.35 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,8aS)-8-hexyl-4-methyl-2,6,8,8a-tetrahydrofuro[2,3-c]oxepine is sourced from PubChem (CID 10999005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).