(5S)-5-[(S)-bromo(cyclohexyl)methyl]oxolan-2-one

C11H17BrO2 — CID 134945865

IUPAC(5S)-5-[(S)-bromo(cyclohexyl)methyl]oxolan-2-one
SMILESO=C1CC[C@@H]([C@@H](Br)C2CCCCC2)O1
InChIInChI=1S/C11H17BrO2/c12-11(8-4-2-1-3-5-8)9-6-7-10(13)14-9/h8-9,11H,1-7H2/t9-,11-/m0/s1
InChIKeyXKESQWXFNSNRIB-ONGXEEELSA-N
MW261.16 g/mol
LogP3.04
Rot. Bonds2

About (5S)-5-[(S)-bromo(cyclohexyl)methyl]oxolan-2-one

(5S)-5-[(S)-bromo(cyclohexyl)methyl]oxolan-2-one (PubChem CID 134945865) has the molecular formula C11H17BrO2 and a molecular weight of 261.16 g/mol. Its IUPAC name is (5S)-5-[(S)-bromo(cyclohexyl)methyl]oxolan-2-one.

Molecular Properties

Compound Name(5S)-5-[(S)-bromo(cyclohexyl)methyl]oxolan-2-one
PubChem CID134945865
Molecular FormulaC11H17BrO2
Molecular Weight261.16 g/mol
Exact Mass260.04
IUPAC Name(5S)-5-[(S)-bromo(cyclohexyl)methyl]oxolan-2-one
SMILESO=C1CC[C@@H]([C@@H](Br)C2CCCCC2)O1
InChIInChI=1S/C11H17BrO2/c12-11(8-4-2-1-3-5-8)9-6-7-10(13)14-9/h8-9,11H,1-7H2/t9-,11-/m0/s1
InChIKeyXKESQWXFNSNRIB-ONGXEEELSA-N
XLogP3.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.16
LogP ≤ 53.04
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

(5S)-5-[(1S)-1-bromopropyl]oxolan-2-one
CID 134965228
5-(1-iodoethyl)oxolan-2-one
CID 101198694
(5R)-5-[(1S)-2-bromo-1-hydroxyethyl]oxolan-2-one
CID 11735937
(5R)-5-[(1R)-1-hydroxyprop-2-ynyl]oxolan-2-one
CID 45113846
5-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]oxolan-2-one
CID 69374785
5-[(1S,2S)-1,2,3-trihydroxypropyl]oxolan-2-one
CID 130803122
4-propan-2-yloxolan-2-one;5-propan-2-yloxolan-2-one
CID 155596266
(5R)-5-[(2S)-pent-4-en-2-yl]oxolan-2-one
CID 135037990
(2S)-N-cyclooctyl-5-oxooxolane-2-carboxamide
CID 97015821
(5R)-5-[(1S)-1-amino-3-methylbutyl]oxolan-2-one
CID 130877549
5,12-dimethyl-oxacyclododecan-2-one
CID 162413653
(16R)-16-methyl-oxacyclohexadecan-2-one
CID 10978020

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(S)-bromo(cyclohexyl)methyl]oxolan-2-one?
The IUPAC name of (5S)-5-[(S)-bromo(cyclohexyl)methyl]oxolan-2-one (CID 134945865) is (5S)-5-[(S)-bromo(cyclohexyl)methyl]oxolan-2-one.
What is the SMILES notation for (5S)-5-[(S)-bromo(cyclohexyl)methyl]oxolan-2-one?
The canonical SMILES for (5S)-5-[(S)-bromo(cyclohexyl)methyl]oxolan-2-one is O=C1CC[C@@H]([C@@H](Br)C2CCCCC2)O1.
What is the InChIKey of (5S)-5-[(S)-bromo(cyclohexyl)methyl]oxolan-2-one?
The InChIKey is XKESQWXFNSNRIB-ONGXEEELSA-N. The full InChI is InChI=1S/C11H17BrO2/c12-11(8-4-2-1-3-5-8)9-6-7-10(13)14-9/h8-9,11H,1-7H2/t9-,11-/m0/s1.
What are the key properties of (5S)-5-[(S)-bromo(cyclohexyl)methyl]oxolan-2-one?
(5S)-5-[(S)-bromo(cyclohexyl)methyl]oxolan-2-one has a molecular weight of 261.16 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(S)-bromo(cyclohexyl)methyl]oxolan-2-one is sourced from PubChem (CID 134945865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).