(3S,5S)-5-[2-(2-bromocyclohexyl)ethyl]-3-propan-2-yloxolan-2-one

C15H25BrO2 — CID 67854502

IUPAC(3S,5S)-5-[2-(2-bromocyclohexyl)ethyl]-3-propan-2-yloxolan-2-one
SMILESCC(C)[C@@H]1C[C@H](CCC2CCCCC2Br)OC1=O
InChIInChI=1S/C15H25BrO2/c1-10(2)13-9-12(18-15(13)17)8-7-11-5-3-4-6-14(11)16/h10-14H,3-9H2,1-2H3/t11?,12-,13-,14?/m0/s1
InChIKeyNBJSYEDSEVGTON-QPPOZKHWSA-N
MW317.27 g/mol
LogP4.31
Rot. Bonds4

About (3S,5S)-5-[2-(2-bromocyclohexyl)ethyl]-3-propan-2-yloxolan-2-one

(3S,5S)-5-[2-(2-bromocyclohexyl)ethyl]-3-propan-2-yloxolan-2-one (PubChem CID 67854502) has the molecular formula C15H25BrO2 and a molecular weight of 317.27 g/mol. Its IUPAC name is (3S,5S)-5-[2-(2-bromocyclohexyl)ethyl]-3-propan-2-yloxolan-2-one.

Molecular Properties

Compound Name(3S,5S)-5-[2-(2-bromocyclohexyl)ethyl]-3-propan-2-yloxolan-2-one
PubChem CID67854502
Molecular FormulaC15H25BrO2
Molecular Weight317.27 g/mol
Exact Mass316.10
IUPAC Name(3S,5S)-5-[2-(2-bromocyclohexyl)ethyl]-3-propan-2-yloxolan-2-one
SMILESCC(C)[C@@H]1C[C@H](CCC2CCCCC2Br)OC1=O
InChIInChI=1S/C15H25BrO2/c1-10(2)13-9-12(18-15(13)17)8-7-11-5-3-4-6-14(11)16/h10-14H,3-9H2,1-2H3/t11?,12-,13-,14?/m0/s1
InChIKeyNBJSYEDSEVGTON-QPPOZKHWSA-N
XLogP4.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 54.31
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

3-propan-2-yl-6-propyloxan-2-one
CID 121443902
(3S,5S)-5-[(1R)-1-bromo-2-cycloheptylethyl]-3-propan-2-yloxolan-2-one
CID 18637728
5-(5-oxo-4-propan-2-yloxolan-2-yl)-3-propan-2-yloxolan-2-one
CID 75984396
3,5-di(propan-2-yl)oxolan-2-one
CID 58239098
5-methyl-3-propan-2-yloxolan-2-one
CID 29717
(3R,5S)-5-[2-(2-aminocyclohexyl)ethyl]-3-butyloxolan-2-one;hydrochloride
CID 67905932
(3S,5S)-5-[(1R)-2-cyclohexyl-1-hydroxyethyl]-3-propan-2-yloxolan-2-one
CID 14411946
2-(2-bromocyclohexyl)ethanamine
CID 53434161
(2S,4S)-5-oxo-4-propan-2-yloxolane-2-carbonitrile
CID 66617471
5-oxo-4-propan-2-yloxolane-2-carbonyl chloride
CID 72800701
(3S,5S)-5-[(1S)-1-amino-2-hydroxyethyl]-3-propan-2-yloxolan-2-one
CID 66645583
(3S)-5-[2-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]ethyl]-3-propan-2-yloxolan-2-one
CID 145469319

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-[2-(2-bromocyclohexyl)ethyl]-3-propan-2-yloxolan-2-one?
The IUPAC name of (3S,5S)-5-[2-(2-bromocyclohexyl)ethyl]-3-propan-2-yloxolan-2-one (CID 67854502) is (3S,5S)-5-[2-(2-bromocyclohexyl)ethyl]-3-propan-2-yloxolan-2-one.
What is the SMILES notation for (3S,5S)-5-[2-(2-bromocyclohexyl)ethyl]-3-propan-2-yloxolan-2-one?
The canonical SMILES for (3S,5S)-5-[2-(2-bromocyclohexyl)ethyl]-3-propan-2-yloxolan-2-one is CC(C)[C@@H]1C[C@H](CCC2CCCCC2Br)OC1=O.
What is the InChIKey of (3S,5S)-5-[2-(2-bromocyclohexyl)ethyl]-3-propan-2-yloxolan-2-one?
The InChIKey is NBJSYEDSEVGTON-QPPOZKHWSA-N. The full InChI is InChI=1S/C15H25BrO2/c1-10(2)13-9-12(18-15(13)17)8-7-11-5-3-4-6-14(11)16/h10-14H,3-9H2,1-2H3/t11?,12-,13-,14?/m0/s1.
What are the key properties of (3S,5S)-5-[2-(2-bromocyclohexyl)ethyl]-3-propan-2-yloxolan-2-one?
(3S,5S)-5-[2-(2-bromocyclohexyl)ethyl]-3-propan-2-yloxolan-2-one has a molecular weight of 317.27 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-[2-(2-bromocyclohexyl)ethyl]-3-propan-2-yloxolan-2-one is sourced from PubChem (CID 67854502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).