[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methoxy-2-(4-methoxyphenyl)propanoate

C21H32O4 — CID 102076289

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methoxy-2-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(C(C)(OC)C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1
InChIInChI=1S/C21H32O4/c1-14(2)18-12-7-15(3)13-19(18)25-20(22)21(4,24-6)16-8-10-17(23-5)11-9-16/h8-11,14-15,18-19H,7,12-13H2,1-6H3/t15-,18+,19-,21?/m1/s1
InChIKeyLGNYMTAXFKNWMA-HTIQXOTJSA-N
MW348.48 g/mol
LogP4.56
Rot. Bonds6

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methoxy-2-(4-methoxyphenyl)propanoate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methoxy-2-(4-methoxyphenyl)propanoate (PubChem CID 102076289) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methoxy-2-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methoxy-2-(4-methoxyphenyl)propanoate
PubChem CID102076289
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methoxy-2-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(C(C)(OC)C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1
InChIInChI=1S/C21H32O4/c1-14(2)18-12-7-15(3)13-19(18)25-20(22)21(4,24-6)16-8-10-17(23-5)11-9-16/h8-11,14-15,18-19H,7,12-13H2,1-6H3/t15-,18+,19-,21?/m1/s1
InChIKeyLGNYMTAXFKNWMA-HTIQXOTJSA-N
XLogP4.56
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methoxy-2-naphthalen-2-ylpropanoate
CID 102076287
(5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxy-2-(6-methoxynaphthalen-2-yl)propanoate
CID 84820404
[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromo-2-methylpropanoate
CID 172643840
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 144774700
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dimethylpropanoate
CID 12738090
(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-methoxypyridin-1-ium-1-yl)acetate
CID 58592321
(5-methyl-2-propan-2-ylcyclohexyl) 2-methyl-2-(methylamino)propanoate
CID 62822105
(5-methyl-2-propan-2-ylcyclohexyl) N-[2-(4-methoxyphenyl)ethyl]carbamate
CID 75252742
[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2,2-trifluoroacetate
CID 26791163
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3S)-4,4,4-trifluoro-3-(4-methoxyanilino)butanoate
CID 11058479
1-methoxy-4-[(4-methoxyphenyl)-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]benzene
CID 102295766
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-hydroxy-2-methylbutanoate
CID 10999687

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methoxy-2-(4-methoxyphenyl)propanoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methoxy-2-(4-methoxyphenyl)propanoate (CID 102076289) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methoxy-2-(4-methoxyphenyl)propanoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methoxy-2-(4-methoxyphenyl)propanoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methoxy-2-(4-methoxyphenyl)propanoate is COc1ccc(C(C)(OC)C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methoxy-2-(4-methoxyphenyl)propanoate?
The InChIKey is LGNYMTAXFKNWMA-HTIQXOTJSA-N. The full InChI is InChI=1S/C21H32O4/c1-14(2)18-12-7-15(3)13-19(18)25-20(22)21(4,24-6)16-8-10-17(23-5)11-9-16/h8-11,14-15,18-19H,7,12-13H2,1-6H3/t15-,18+,19-,21?/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methoxy-2-(4-methoxyphenyl)propanoate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methoxy-2-(4-methoxyphenyl)propanoate has a molecular weight of 348.48 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methoxy-2-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 102076289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).