methyl 3-[1-[(4-methoxyphenyl)methylsulfanyl]cyclohexyl]-3-oxo-2-(2,4,6-trimethylphenyl)propanoate

C27H34O4S — CID 21216920

IUPACmethyl 3-[1-[(4-methoxyphenyl)methylsulfanyl]cyclohexyl]-3-oxo-2-(2,4,6-trimethylphenyl)propanoate
SMILESCOC(=O)C(C(=O)C1(SCc2ccc(OC)cc2)CCCCC1)c1c(C)cc(C)cc1C
InChIInChI=1S/C27H34O4S/c1-18-15-19(2)23(20(3)16-18)24(26(29)31-5)25(28)27(13-7-6-8-14-27)32-17-21-9-11-22(30-4)12-10-21/h9-12,15-16,24H,6-8,13-14,17H2,1-5H3
InChIKeyRYHAVDACPNRIQW-UHFFFAOYSA-N
MW454.63 g/mol
LogP6.08
Rot. Bonds8

About methyl 3-[1-[(4-methoxyphenyl)methylsulfanyl]cyclohexyl]-3-oxo-2-(2,4,6-trimethylphenyl)propanoate

methyl 3-[1-[(4-methoxyphenyl)methylsulfanyl]cyclohexyl]-3-oxo-2-(2,4,6-trimethylphenyl)propanoate (PubChem CID 21216920) has the molecular formula C27H34O4S and a molecular weight of 454.63 g/mol. Its IUPAC name is methyl 3-[1-[(4-methoxyphenyl)methylsulfanyl]cyclohexyl]-3-oxo-2-(2,4,6-trimethylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[1-[(4-methoxyphenyl)methylsulfanyl]cyclohexyl]-3-oxo-2-(2,4,6-trimethylphenyl)propanoate
PubChem CID21216920
Molecular FormulaC27H34O4S
Molecular Weight454.63 g/mol
Exact Mass454.22
IUPAC Namemethyl 3-[1-[(4-methoxyphenyl)methylsulfanyl]cyclohexyl]-3-oxo-2-(2,4,6-trimethylphenyl)propanoate
SMILESCOC(=O)C(C(=O)C1(SCc2ccc(OC)cc2)CCCCC1)c1c(C)cc(C)cc1C
InChIInChI=1S/C27H34O4S/c1-18-15-19(2)23(20(3)16-18)24(26(29)31-5)25(28)27(13-7-6-8-14-27)32-17-21-9-11-22(30-4)12-10-21/h9-12,15-16,24H,6-8,13-14,17H2,1-5H3
InChIKeyRYHAVDACPNRIQW-UHFFFAOYSA-N
XLogP6.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.63
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 3-[1-[(4-methoxyphenyl)methylsulfanyl]cyclohexyl]-3-oxo-2-(2,4,6-trimethylphenyl)propanoate with MolForge

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Related Compounds

methyl 1-[(4-methoxyphenyl)methylsulfanyl]cyclopentane-1-carboxylate
CID 15814381
dimethyl 2-(2,4,6-trimethylphenyl)propanedioate
CID 2786932
3-(4-methoxyphenyl)-2-(2,4,6-trimethylphenyl)propanoic acid
CID 82140730
(2S)-2-[[(2S)-2-[[1-[(4-methoxyphenyl)methylsulfanyl]cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 54356761
N-(cyclohexylmethyl)-2-[1-[(4-methoxyphenyl)methylsulfanyl]cyclohexyl]acetamide
CID 142228243
methyl 5-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-4-oxo-3-(2,4,6-trimethylphenyl)heptanoate
CID 67573576
methyl 1-[2-(2,4,6-trimethylphenyl)propanoyl]cyclohexane-1-carboxylate
CID 67669519
ethyl 2-formamido-2-[4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpiperidin-4-yl]acetate
CID 59756967
(4-methoxyphenyl)methyl 1-aminocycloheptane-1-carboxylate
CID 61304508
1-[(4-methoxyphenyl)methyl]cyclohexane-1-carboxamide
CID 69475295
1-(4-methoxy-2-methylphenyl)sulfanylcyclopentane-1-carboxylic acid
CID 117032244
1-[(4-methoxyphenyl)methyl]-4,6-dimethylspiro[2H-indole-3,1'-cyclohexane]
CID 102283703

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[(4-methoxyphenyl)methylsulfanyl]cyclohexyl]-3-oxo-2-(2,4,6-trimethylphenyl)propanoate?
The IUPAC name of methyl 3-[1-[(4-methoxyphenyl)methylsulfanyl]cyclohexyl]-3-oxo-2-(2,4,6-trimethylphenyl)propanoate (CID 21216920) is methyl 3-[1-[(4-methoxyphenyl)methylsulfanyl]cyclohexyl]-3-oxo-2-(2,4,6-trimethylphenyl)propanoate.
What is the SMILES notation for methyl 3-[1-[(4-methoxyphenyl)methylsulfanyl]cyclohexyl]-3-oxo-2-(2,4,6-trimethylphenyl)propanoate?
The canonical SMILES for methyl 3-[1-[(4-methoxyphenyl)methylsulfanyl]cyclohexyl]-3-oxo-2-(2,4,6-trimethylphenyl)propanoate is COC(=O)C(C(=O)C1(SCc2ccc(OC)cc2)CCCCC1)c1c(C)cc(C)cc1C.
What is the InChIKey of methyl 3-[1-[(4-methoxyphenyl)methylsulfanyl]cyclohexyl]-3-oxo-2-(2,4,6-trimethylphenyl)propanoate?
The InChIKey is RYHAVDACPNRIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O4S/c1-18-15-19(2)23(20(3)16-18)24(26(29)31-5)25(28)27(13-7-6-8-14-27)32-17-21-9-11-22(30-4)12-10-21/h9-12,15-16,24H,6-8,13-14,17H2,1-5H3.
What are the key properties of methyl 3-[1-[(4-methoxyphenyl)methylsulfanyl]cyclohexyl]-3-oxo-2-(2,4,6-trimethylphenyl)propanoate?
methyl 3-[1-[(4-methoxyphenyl)methylsulfanyl]cyclohexyl]-3-oxo-2-(2,4,6-trimethylphenyl)propanoate has a molecular weight of 454.63 g/mol, XLogP of 6.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[(4-methoxyphenyl)methylsulfanyl]cyclohexyl]-3-oxo-2-(2,4,6-trimethylphenyl)propanoate is sourced from PubChem (CID 21216920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).