(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'}

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Related Compounds

(3S,5S)-5-[(1R)-2-cyclohexyl-1-hydroxyethyl]-3-propan-2-yloxolan-2-one
CID 14411946
3,5-di(propan-2-yl)oxolan-2-one
CID 58239098
[(1S)-1-[(2S,4S)-4-butan-2-yl-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamic acid
CID 18642989
(3S,5S)-5-[(1S)-1-amino-2-hydroxyethyl]-3-propan-2-yloxolan-2-one
CID 66645583
5-(5-oxo-4-propan-2-yloxolan-2-yl)-3-propan-2-yloxolan-2-one
CID 75984396
(3S,5S)-5-[2-(2-bromocyclohexyl)ethyl]-3-propan-2-yloxolan-2-one
CID 67854502
5-methyl-3-propan-2-yloxolan-2-one
CID 29717
(3S,5S)-5-[(1S)-1-azido-3-methylbutyl]-3-propan-2-yloxolan-2-one
CID 10399353
(3R,5S)-5-[(1S)-1-amino-2-cyclohexylethyl]-3-butyloxolan-2-one
CID 57003776
(3R,5S)-5-[(1S)-1-amino-2-cyclohexylethyl]-3-butyloxolan-2-one;hydrochloride
CID 67905931
(2S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanal
CID 54509389
(3S,5S)-5-[(1S,3S)-1-azido-3-(hydroxymethyl)-4-methylpentyl]-3-propan-2-yloxolan-2-one
CID 22874084

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).