[(2S,3R)-3-cyclohexyloxiran-2-yl]-(4-methoxyphenyl)methanone

C16H20O3 — CID 87794859

IUPAC[(2S,3R)-3-cyclohexyloxiran-2-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)[C@H]2O[C@@H]2C2CCCCC2)cc1
InChIInChI=1S/C16H20O3/c1-18-13-9-7-11(8-10-13)14(17)16-15(19-16)12-5-3-2-4-6-12/h7-10,12,15-16H,2-6H2,1H3/t15-,16-/m1/s1
InChIKeyVGYKOAVBIUEZNA-HZPDHXFCSA-N
MW260.33 g/mol
LogP3.23
Rot. Bonds4

About [(2S,3R)-3-cyclohexyloxiran-2-yl]-(4-methoxyphenyl)methanone

[(2S,3R)-3-cyclohexyloxiran-2-yl]-(4-methoxyphenyl)methanone (PubChem CID 87794859) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is [(2S,3R)-3-cyclohexyloxiran-2-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(2S,3R)-3-cyclohexyloxiran-2-yl]-(4-methoxyphenyl)methanone
PubChem CID87794859
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name[(2S,3R)-3-cyclohexyloxiran-2-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)[C@H]2O[C@@H]2C2CCCCC2)cc1
InChIInChI=1S/C16H20O3/c1-18-13-9-7-11(8-10-13)14(17)16-15(19-16)12-5-3-2-4-6-12/h7-10,12,15-16H,2-6H2,1H3/t15-,16-/m1/s1
InChIKeyVGYKOAVBIUEZNA-HZPDHXFCSA-N
XLogP3.23
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl)-(oxan-2-yl)methanone
CID 62212790
(2R,3R)-2-cyclohexyl-3-(4-methoxyphenyl)oxirane
CID 11207019
trans-(1S,2S)-2-(4-methoxybenzoyl)cyclohexane-1-carboxylic acid
CID 36688340
2-(4-methoxybenzoyl)(113C)cyclohexan-1-one
CID 102598154
(4-methoxyphenyl)-[3-(4-methylphenyl)oxiran-2-yl]methanone
CID 14784200
[(2R,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-(4-methylphenyl)methanone
CID 2421215
[(2S,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-phenylmethanone
CID 765186
cyclopentyl-[3-(4-methoxybenzoyl)piperidin-1-yl]methanone
CID 110394678
(4-methoxyphenyl)-[(2S,3R)-3-pentyloxiran-2-yl]methanone
CID 87794679
N-cyclohexyl-2-(4-methoxyphenyl)-2-oxoacetamide
CID 11414317
1-[4-[(1R,2R,3S,4S)-3-(4-methoxybenzoyl)-2-bicyclo[2.2.1]heptanyl]phenyl]ethanone
CID 101136009
1-(1-cyclohexylethenyl)-4-methoxybenzene
CID 122206167

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-cyclohexyloxiran-2-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [(2S,3R)-3-cyclohexyloxiran-2-yl]-(4-methoxyphenyl)methanone (CID 87794859) is [(2S,3R)-3-cyclohexyloxiran-2-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [(2S,3R)-3-cyclohexyloxiran-2-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [(2S,3R)-3-cyclohexyloxiran-2-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)[C@H]2O[C@@H]2C2CCCCC2)cc1.
What is the InChIKey of [(2S,3R)-3-cyclohexyloxiran-2-yl]-(4-methoxyphenyl)methanone?
The InChIKey is VGYKOAVBIUEZNA-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H20O3/c1-18-13-9-7-11(8-10-13)14(17)16-15(19-16)12-5-3-2-4-6-12/h7-10,12,15-16H,2-6H2,1H3/t15-,16-/m1/s1.
What are the key properties of [(2S,3R)-3-cyclohexyloxiran-2-yl]-(4-methoxyphenyl)methanone?
[(2S,3R)-3-cyclohexyloxiran-2-yl]-(4-methoxyphenyl)methanone has a molecular weight of 260.33 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-cyclohexyloxiran-2-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 87794859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).