(3S,5S)-5-[(1R)-1-bromo-2-cycloheptylethyl]-3-propan-2-yloxolan-2-one

C16H27BrO2 — CID 18637728

IUPAC(3S,5S)-5-[(1R)-1-bromo-2-cycloheptylethyl]-3-propan-2-yloxolan-2-one
SMILESCC(C)[C@@H]1C[C@@H]([C@H](Br)CC2CCCCCC2)OC1=O
InChIInChI=1S/C16H27BrO2/c1-11(2)13-10-15(19-16(13)18)14(17)9-12-7-5-3-4-6-8-12/h11-15H,3-10H2,1-2H3/t13-,14+,15-/m0/s1
InChIKeyYVNVCFRBVJLBIG-ZNMIVQPWSA-N
MW331.29 g/mol
LogP4.70
Rot. Bonds4

About (3S,5S)-5-[(1R)-1-bromo-2-cycloheptylethyl]-3-propan-2-yloxolan-2-one

(3S,5S)-5-[(1R)-1-bromo-2-cycloheptylethyl]-3-propan-2-yloxolan-2-one (PubChem CID 18637728) has the molecular formula C16H27BrO2 and a molecular weight of 331.29 g/mol. Its IUPAC name is (3S,5S)-5-[(1R)-1-bromo-2-cycloheptylethyl]-3-propan-2-yloxolan-2-one.

Molecular Properties

Compound Name(3S,5S)-5-[(1R)-1-bromo-2-cycloheptylethyl]-3-propan-2-yloxolan-2-one
PubChem CID18637728
Molecular FormulaC16H27BrO2
Molecular Weight331.29 g/mol
Exact Mass330.12
IUPAC Name(3S,5S)-5-[(1R)-1-bromo-2-cycloheptylethyl]-3-propan-2-yloxolan-2-one
SMILESCC(C)[C@@H]1C[C@@H]([C@H](Br)CC2CCCCCC2)OC1=O
InChIInChI=1S/C16H27BrO2/c1-11(2)13-10-15(19-16(13)18)14(17)9-12-7-5-3-4-6-8-12/h11-15H,3-10H2,1-2H3/t13-,14+,15-/m0/s1
InChIKeyYVNVCFRBVJLBIG-ZNMIVQPWSA-N
XLogP4.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,5S)-5-[(1R)-1-bromo-2-cycloheptylethyl]-3-propan-2-yloxolan-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 (3S,5S)-5-[(1R)-1-bromo-2-cycloheptylethyl]-3-propan-2-yloxolan-2-one?
The IUPAC name of (3S,5S)-5-[(1R)-1-bromo-2-cycloheptylethyl]-3-propan-2-yloxolan-2-one (CID 18637728) is (3S,5S)-5-[(1R)-1-bromo-2-cycloheptylethyl]-3-propan-2-yloxolan-2-one.
What is the SMILES notation for (3S,5S)-5-[(1R)-1-bromo-2-cycloheptylethyl]-3-propan-2-yloxolan-2-one?
The canonical SMILES for (3S,5S)-5-[(1R)-1-bromo-2-cycloheptylethyl]-3-propan-2-yloxolan-2-one is CC(C)[C@@H]1C[C@@H]([C@H](Br)CC2CCCCCC2)OC1=O.
What is the InChIKey of (3S,5S)-5-[(1R)-1-bromo-2-cycloheptylethyl]-3-propan-2-yloxolan-2-one?
The InChIKey is YVNVCFRBVJLBIG-ZNMIVQPWSA-N. The full InChI is InChI=1S/C16H27BrO2/c1-11(2)13-10-15(19-16(13)18)14(17)9-12-7-5-3-4-6-8-12/h11-15H,3-10H2,1-2H3/t13-,14+,15-/m0/s1.
What are the key properties of (3S,5S)-5-[(1R)-1-bromo-2-cycloheptylethyl]-3-propan-2-yloxolan-2-one?
(3S,5S)-5-[(1R)-1-bromo-2-cycloheptylethyl]-3-propan-2-yloxolan-2-one has a molecular weight of 331.29 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-[(1R)-1-bromo-2-cycloheptylethyl]-3-propan-2-yloxolan-2-one is sourced from PubChem (CID 18637728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).