[2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

C24H34O7 — CID 51695527

IUPAC[2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)cc(OC)c1OC
InChIInChI=1S/C24H34O7/c1-15(2)18-9-7-16(3)11-19(18)31-23(26)14-30-22(25)10-8-17-12-20(27-4)24(29-6)21(13-17)28-5/h8,10,12-13,15-16,18-19H,7,9,11,14H2,1-6H3/b10-8+/t16-,18-,19+/m0/s1
InChIKeyXJXPVZMLVPTLJB-IZFQDILBSA-N
MW434.53 g/mol
LogP4.27
Rot. Bonds9

About [2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

[2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 51695527) has the molecular formula C24H34O7 and a molecular weight of 434.53 g/mol. Its IUPAC name is [2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID51695527
Molecular FormulaC24H34O7
Molecular Weight434.53 g/mol
Exact Mass434.23
IUPAC Name[2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)cc(OC)c1OC
InChIInChI=1S/C24H34O7/c1-15(2)18-9-7-16(3)11-19(18)31-23(26)14-30-22(25)10-8-17-12-20(27-4)24(29-6)21(13-17)28-5/h8,10,12-13,15-16,18-19H,7,9,11,14H2,1-6H3/b10-8+/t16-,18-,19+/m0/s1
InChIKeyXJXPVZMLVPTLJB-IZFQDILBSA-N
XLogP4.27
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 7457630
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 4003507
[2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7675142
[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-methylbut-2-enoate
CID 7675195
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 144774700
[(1S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methoxyacetate
CID 175905801
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 24530545
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-3-phenylprop-2-enoate
CID 7053810
[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3,4,5-triacetyloxybenzoate
CID 41070686
[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-methylbenzoate
CID 7437824
(5-methyl-2-propan-2-ylcyclohexyl) 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 42963568
bis[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (2R)-2-hydroxybutanedioate
CID 139246700

Frequently Asked Questions

What is the IUPAC name of [2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (CID 51695527) is [2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)cc(OC)c1OC.
What is the InChIKey of [2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is XJXPVZMLVPTLJB-IZFQDILBSA-N. The full InChI is InChI=1S/C24H34O7/c1-15(2)18-9-7-16(3)11-19(18)31-23(26)14-30-22(25)10-8-17-12-20(27-4)24(29-6)21(13-17)28-5/h8,10,12-13,15-16,18-19H,7,9,11,14H2,1-6H3/b10-8+/t16-,18-,19+/m0/s1.
What are the key properties of [2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
[2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 434.53 g/mol, XLogP of 4.27, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 51695527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).