(2R,3S,4R)-3-ethenyl-2,3-dimethyl-2-(3-oxobutyl)-4-(phenylmethoxymethyl)cyclohexan-1-one

C22H30O3 — CID 10854806

IUPAC(2R,3S,4R)-3-ethenyl-2,3-dimethyl-2-(3-oxobutyl)-4-(phenylmethoxymethyl)cyclohexan-1-one
SMILESC=C[C@@]1(C)[C@H](COCc2ccccc2)CCC(=O)[C@]1(C)CCC(C)=O
InChIInChI=1S/C22H30O3/c1-5-21(3)19(16-25-15-18-9-7-6-8-10-18)11-12-20(24)22(21,4)14-13-17(2)23/h5-10,19H,1,11-16H2,2-4H3/t19-,21-,22-/m0/s1
InChIKeyUNIYLCXIJOEYMX-BVSLBCMMSA-N
MW342.48 g/mol
LogP4.75
Rot. Bonds8

About (2R,3S,4R)-3-ethenyl-2,3-dimethyl-2-(3-oxobutyl)-4-(phenylmethoxymethyl)cyclohexan-1-one

(2R,3S,4R)-3-ethenyl-2,3-dimethyl-2-(3-oxobutyl)-4-(phenylmethoxymethyl)cyclohexan-1-one (PubChem CID 10854806) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is (2R,3S,4R)-3-ethenyl-2,3-dimethyl-2-(3-oxobutyl)-4-(phenylmethoxymethyl)cyclohexan-1-one.

Molecular Properties

Compound Name(2R,3S,4R)-3-ethenyl-2,3-dimethyl-2-(3-oxobutyl)-4-(phenylmethoxymethyl)cyclohexan-1-one
PubChem CID10854806
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name(2R,3S,4R)-3-ethenyl-2,3-dimethyl-2-(3-oxobutyl)-4-(phenylmethoxymethyl)cyclohexan-1-one
SMILESC=C[C@@]1(C)[C@H](COCc2ccccc2)CCC(=O)[C@]1(C)CCC(C)=O
InChIInChI=1S/C22H30O3/c1-5-21(3)19(16-25-15-18-9-7-6-8-10-18)11-12-20(24)22(21,4)14-13-17(2)23/h5-10,19H,1,11-16H2,2-4H3/t19-,21-,22-/m0/s1
InChIKeyUNIYLCXIJOEYMX-BVSLBCMMSA-N
XLogP4.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 10667736
cis-(1S,2S)-1-methyl-2-(phenylmethoxymethyl)cyclopropane-1-carbaldehyde
CID 90322673
cis-(2S,3S)-3-hydroxy-2-methyl-2-(phenylmethoxymethyl)cyclopentan-1-one
CID 11230049
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CID 10946695
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CID 101091855
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CID 85086376
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CID 175214238
(3R,4R)-1-methyl-3-(2-methylprop-2-enoyl)-4-(phenylmethoxymethyl)azetidin-2-one
CID 122625875
trans-(2S,4S)-2-ethenyl-2-phenylmethoxy-4-(phenylmethoxymethyl)cyclopentan-1-one
CID 102184319
(6S)-3-hydroxy-6-(phenylmethoxymethyl)oxan-2-one
CID 67831333
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CID 155766116

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-3-ethenyl-2,3-dimethyl-2-(3-oxobutyl)-4-(phenylmethoxymethyl)cyclohexan-1-one?
The IUPAC name of (2R,3S,4R)-3-ethenyl-2,3-dimethyl-2-(3-oxobutyl)-4-(phenylmethoxymethyl)cyclohexan-1-one (CID 10854806) is (2R,3S,4R)-3-ethenyl-2,3-dimethyl-2-(3-oxobutyl)-4-(phenylmethoxymethyl)cyclohexan-1-one.
What is the SMILES notation for (2R,3S,4R)-3-ethenyl-2,3-dimethyl-2-(3-oxobutyl)-4-(phenylmethoxymethyl)cyclohexan-1-one?
The canonical SMILES for (2R,3S,4R)-3-ethenyl-2,3-dimethyl-2-(3-oxobutyl)-4-(phenylmethoxymethyl)cyclohexan-1-one is C=C[C@@]1(C)[C@H](COCc2ccccc2)CCC(=O)[C@]1(C)CCC(C)=O.
What is the InChIKey of (2R,3S,4R)-3-ethenyl-2,3-dimethyl-2-(3-oxobutyl)-4-(phenylmethoxymethyl)cyclohexan-1-one?
The InChIKey is UNIYLCXIJOEYMX-BVSLBCMMSA-N. The full InChI is InChI=1S/C22H30O3/c1-5-21(3)19(16-25-15-18-9-7-6-8-10-18)11-12-20(24)22(21,4)14-13-17(2)23/h5-10,19H,1,11-16H2,2-4H3/t19-,21-,22-/m0/s1.
What are the key properties of (2R,3S,4R)-3-ethenyl-2,3-dimethyl-2-(3-oxobutyl)-4-(phenylmethoxymethyl)cyclohexan-1-one?
(2R,3S,4R)-3-ethenyl-2,3-dimethyl-2-(3-oxobutyl)-4-(phenylmethoxymethyl)cyclohexan-1-one has a molecular weight of 342.48 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-3-ethenyl-2,3-dimethyl-2-(3-oxobutyl)-4-(phenylmethoxymethyl)cyclohexan-1-one is sourced from PubChem (CID 10854806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).