[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxy-3-phenylbutanoate

C20H30O3 — CID 149190489

IUPAC[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxy-3-phenylbutanoate
SMILESCC1CC[C@@H](C(C)C)[C@H](OC(=O)CC(C)(O)c2ccccc2)C1
InChIInChI=1S/C20H30O3/c1-14(2)17-11-10-15(3)12-18(17)23-19(21)13-20(4,22)16-8-6-5-7-9-16/h5-9,14-15,17-18,22H,10-13H2,1-4H3/t15?,17-,18+,20?/m0/s1
InChIKeyXCSNAQQRBMYFQF-MHALHIKHSA-N
MW318.46 g/mol
LogP4.29
Rot. Bonds5

About [(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxy-3-phenylbutanoate

[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxy-3-phenylbutanoate (PubChem CID 149190489) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is [(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxy-3-phenylbutanoate.

Molecular Properties

Compound Name[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxy-3-phenylbutanoate
PubChem CID149190489
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxy-3-phenylbutanoate
SMILESCC1CC[C@@H](C(C)C)[C@H](OC(=O)CC(C)(O)c2ccccc2)C1
InChIInChI=1S/C20H30O3/c1-14(2)17-11-10-15(3)12-18(17)23-19(21)13-20(4,22)16-8-6-5-7-9-16/h5-9,14-15,17-18,22H,10-13H2,1-4H3/t15?,17-,18+,20?/m0/s1
InChIKeyXCSNAQQRBMYFQF-MHALHIKHSA-N
XLogP4.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-triphenylphosphanium
CID 98143975
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-phenylbutanoate
CID 7053819
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamidoacetate
CID 101139746
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl]-triphenylphosphanium bromide
CID 18558600
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
(5-methyl-2-propan-2-ylcyclohexyl) 2-[[(1S)-1-phenylethyl]amino]acetate
CID 70259462
(5-methyl-2-propan-2-ylcyclohexyl) 2-(2-aminophenyl)acetate
CID 61308508
1-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-O-[(5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 70248919
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
1-O-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 124925356
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(1S,4S)-1-hydroxy-4-(2-phenylpropan-2-yloxy)cyclopent-2-en-1-yl]acetate
CID 11729376

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxy-3-phenylbutanoate?
The IUPAC name of [(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxy-3-phenylbutanoate (CID 149190489) is [(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxy-3-phenylbutanoate.
What is the SMILES notation for [(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxy-3-phenylbutanoate?
The canonical SMILES for [(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxy-3-phenylbutanoate is CC1CC[C@@H](C(C)C)[C@H](OC(=O)CC(C)(O)c2ccccc2)C1.
What is the InChIKey of [(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxy-3-phenylbutanoate?
The InChIKey is XCSNAQQRBMYFQF-MHALHIKHSA-N. The full InChI is InChI=1S/C20H30O3/c1-14(2)17-11-10-15(3)12-18(17)23-19(21)13-20(4,22)16-8-6-5-7-9-16/h5-9,14-15,17-18,22H,10-13H2,1-4H3/t15?,17-,18+,20?/m0/s1.
What are the key properties of [(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxy-3-phenylbutanoate?
[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxy-3-phenylbutanoate has a molecular weight of 318.46 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxy-3-phenylbutanoate is sourced from PubChem (CID 149190489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).