[(1S,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloroacetate

C18H25ClO2 — CID 11034221

IUPAC[(1S,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloroacetate
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@@H](OC(=O)CCl)C1
InChIInChI=1S/C18H25ClO2/c1-13-9-10-15(16(11-13)21-17(20)12-19)18(2,3)14-7-5-4-6-8-14/h4-8,13,15-16H,9-12H2,1-3H3/t13-,15-,16+/m1/s1
InChIKeyGYWWQECFQIGECM-BMFZPTHFSA-N
MW308.85 g/mol
LogP4.55
Rot. Bonds4

About [(1S,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloroacetate

[(1S,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloroacetate (PubChem CID 11034221) has the molecular formula C18H25ClO2 and a molecular weight of 308.85 g/mol. Its IUPAC name is [(1S,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloroacetate.

Molecular Properties

Compound Name[(1S,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloroacetate
PubChem CID11034221
Molecular FormulaC18H25ClO2
Molecular Weight308.85 g/mol
Exact Mass308.15
IUPAC Name[(1S,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloroacetate
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@@H](OC(=O)CCl)C1
InChIInChI=1S/C18H25ClO2/c1-13-9-10-15(16(11-13)21-17(20)12-19)18(2,3)14-7-5-4-6-8-14/h4-8,13,15-16H,9-12H2,1-3H3/t13-,15-,16+/m1/s1
InChIKeyGYWWQECFQIGECM-BMFZPTHFSA-N
XLogP4.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.85
LogP ≤ 54.55
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

(+)-8-Phenylmenthyl chloroacetate
CID 4202315
[(1Z,4R,7R,9R,10R,15R,16R)-10,16-diacetyloxy-2-benzyl-1-chloro-7,9,15-trimethylnonadeca-1,18-dien-4-yl] acetate
CID 162654415
[(1Z,4R,7R,9R,10S,12E)-10-acetyloxy-2-benzyl-1,13-dichloro-7,9-dimethyltrideca-1,12-dien-4-yl] acetate
CID 162666319
Trichophycin I
CID 156580841
1,3-Dimethyl-3-phenylbutyl isobutyrate
CID 44153217
Trichobisabolin H
CID 146683372
Orf 8511
CID 198281
8-Phenylmenthyl acrylate
CID 577100
(1R,2S,5R)-(+)-5-Methyl-2-(1-methyl-1-phenylethyl)cyclohexyl chloroacetate
CID 11141385
[(1R,2S,5R)-2-[2-(4-fluorophenyl)propan-2-yl]-5-methylcyclohexyl] 2,2-dichloroacetate
CID 134877102
[(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-fluoroprop-2-enoate
CID 134889249
(4-Phenylcyclohexyl) acetate
CID 226557

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloroacetate?
The IUPAC name of [(1S,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloroacetate (CID 11034221) is [(1S,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloroacetate.
What is the SMILES notation for [(1S,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloroacetate?
The canonical SMILES for [(1S,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloroacetate is C[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@@H](OC(=O)CCl)C1.
What is the InChIKey of [(1S,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloroacetate?
The InChIKey is GYWWQECFQIGECM-BMFZPTHFSA-N. The full InChI is InChI=1S/C18H25ClO2/c1-13-9-10-15(16(11-13)21-17(20)12-19)18(2,3)14-7-5-4-6-8-14/h4-8,13,15-16H,9-12H2,1-3H3/t13-,15-,16+/m1/s1.
What are the key properties of [(1S,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloroacetate?
[(1S,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloroacetate has a molecular weight of 308.85 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloroacetate is sourced from PubChem (CID 11034221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).