(2R,3S,4R)-3-ethenyl-2,3-dimethyl-2-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]-4-(phenylmethoxymethyl)cyclohexan-1-one

C24H32O4 — CID 10667736

IUPAC(2R,3S,4R)-3-ethenyl-2,3-dimethyl-2-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]-4-(phenylmethoxymethyl)cyclohexan-1-one
SMILESC=C[C@@]1(C)[C@H](COCc2ccccc2)CCC(=O)[C@]1(C)/C=C/C1(C)OCCO1
InChIInChI=1S/C24H32O4/c1-5-22(2)20(18-26-17-19-9-7-6-8-10-19)11-12-21(25)23(22,3)13-14-24(4)27-15-16-28-24/h5-10,13-14,20H,1,11-12,15-18H2,2-4H3/b14-13+/t20-,22-,23-/m0/s1
InChIKeyFWSPCQQMOJFFLN-CYFRBXQWSA-N
MW384.52 g/mol
LogP4.70
Rot. Bonds7

About (2R,3S,4R)-3-ethenyl-2,3-dimethyl-2-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]-4-(phenylmethoxymethyl)cyclohexan-1-one

(2R,3S,4R)-3-ethenyl-2,3-dimethyl-2-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]-4-(phenylmethoxymethyl)cyclohexan-1-one (PubChem CID 10667736) has the molecular formula C24H32O4 and a molecular weight of 384.52 g/mol. Its IUPAC name is (2R,3S,4R)-3-ethenyl-2,3-dimethyl-2-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]-4-(phenylmethoxymethyl)cyclohexan-1-one.

Molecular Properties

Compound Name(2R,3S,4R)-3-ethenyl-2,3-dimethyl-2-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]-4-(phenylmethoxymethyl)cyclohexan-1-one
PubChem CID10667736
Molecular FormulaC24H32O4
Molecular Weight384.52 g/mol
Exact Mass384.23
IUPAC Name(2R,3S,4R)-3-ethenyl-2,3-dimethyl-2-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]-4-(phenylmethoxymethyl)cyclohexan-1-one
SMILESC=C[C@@]1(C)[C@H](COCc2ccccc2)CCC(=O)[C@]1(C)/C=C/C1(C)OCCO1
InChIInChI=1S/C24H32O4/c1-5-22(2)20(18-26-17-19-9-7-6-8-10-19)11-12-21(25)23(22,3)13-14-24(4)27-15-16-28-24/h5-10,13-14,20H,1,11-12,15-18H2,2-4H3/b14-13+/t20-,22-,23-/m0/s1
InChIKeyFWSPCQQMOJFFLN-CYFRBXQWSA-N
XLogP4.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,3S,4R)-3-ethenyl-2,3-dimethyl-2-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]-4-(phenylmethoxymethyl)cyclohexan-1-one with MolForge

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Related Compounds

(2R,3S,4R)-3-ethenyl-2,3-dimethyl-2-(3-oxobutyl)-4-(phenylmethoxymethyl)cyclohexan-1-one
CID 10854806
(2,2-dimethyl-3-propylidenecyclobutyl)methoxymethylbenzene
CID 161112347
cis-(1S,2S)-1-methyl-2-(phenylmethoxymethyl)cyclopropane-1-carbaldehyde
CID 90322673
trans-(2S,4S)-2-ethenyl-2-phenylmethoxy-4-(phenylmethoxymethyl)cyclopentan-1-one
CID 102184319
cis-(2S,3S)-3-hydroxy-2-methyl-2-(phenylmethoxymethyl)cyclopentan-1-one
CID 11230049
diethyl (2R)-2-(phenylmethoxymethyl)cyclopropane-1,1-dicarboxylate
CID 10946695
(3R,4S,5R,6R)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 101091855
3-chloro-3-methyl-6-(phenylmethoxymethyl)spiro[3.3]heptan-2-one
CID 143443709
(2,2-dimethyl-3-propa-1,2-dienylcyclobutyl)methoxymethylbenzene
CID 155766116
1-ethoxycarbonyl-2-(phenylmethoxymethyl)cyclopropane-1-carboxylic acid
CID 85086376
(5S)-5-ethenyl-5-(phenylmethoxymethyl)oxolan-2-one
CID 10513737
(4S,5S)-5-ethyl-4-(phenylmethoxymethyl)-1,3-oxazolidin-2-one
CID 11791160

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-3-ethenyl-2,3-dimethyl-2-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]-4-(phenylmethoxymethyl)cyclohexan-1-one?
The IUPAC name of (2R,3S,4R)-3-ethenyl-2,3-dimethyl-2-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]-4-(phenylmethoxymethyl)cyclohexan-1-one (CID 10667736) is (2R,3S,4R)-3-ethenyl-2,3-dimethyl-2-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]-4-(phenylmethoxymethyl)cyclohexan-1-one.
What is the SMILES notation for (2R,3S,4R)-3-ethenyl-2,3-dimethyl-2-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]-4-(phenylmethoxymethyl)cyclohexan-1-one?
The canonical SMILES for (2R,3S,4R)-3-ethenyl-2,3-dimethyl-2-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]-4-(phenylmethoxymethyl)cyclohexan-1-one is C=C[C@@]1(C)[C@H](COCc2ccccc2)CCC(=O)[C@]1(C)/C=C/C1(C)OCCO1.
What is the InChIKey of (2R,3S,4R)-3-ethenyl-2,3-dimethyl-2-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]-4-(phenylmethoxymethyl)cyclohexan-1-one?
The InChIKey is FWSPCQQMOJFFLN-CYFRBXQWSA-N. The full InChI is InChI=1S/C24H32O4/c1-5-22(2)20(18-26-17-19-9-7-6-8-10-19)11-12-21(25)23(22,3)13-14-24(4)27-15-16-28-24/h5-10,13-14,20H,1,11-12,15-18H2,2-4H3/b14-13+/t20-,22-,23-/m0/s1.
What are the key properties of (2R,3S,4R)-3-ethenyl-2,3-dimethyl-2-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]-4-(phenylmethoxymethyl)cyclohexan-1-one?
(2R,3S,4R)-3-ethenyl-2,3-dimethyl-2-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]-4-(phenylmethoxymethyl)cyclohexan-1-one has a molecular weight of 384.52 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-3-ethenyl-2,3-dimethyl-2-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]-4-(phenylmethoxymethyl)cyclohexan-1-one is sourced from PubChem (CID 10667736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).