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

C18H26O3 — CID 124836317

IUPAC[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-hydroxy-2-phenylacetate
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@H](O)c1ccccc1
InChIInChI=1S/C18H26O3/c1-12(2)15-10-9-13(3)11-16(15)21-18(20)17(19)14-7-5-4-6-8-14/h4-8,12-13,15-17,19H,9-11H2,1-3H3/t13-,15-,16-,17+/m1/s1
InChIKeyXEOQHVVLXIUVHB-DZUCGIPZSA-N
MW290.40 g/mol
LogP3.72
Rot. Bonds4

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

[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-hydroxy-2-phenylacetate (PubChem CID 124836317) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-hydroxy-2-phenylacetate
PubChem CID124836317
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-hydroxy-2-phenylacetate
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@H](O)c1ccccc1
InChIInChI=1S/C18H26O3/c1-12(2)15-10-9-13(3)11-16(15)21-18(20)17(19)14-7-5-4-6-8-14/h4-8,12-13,15-17,19H,9-11H2,1-3H3/t13-,15-,16-,17+/m1/s1
InChIKeyXEOQHVVLXIUVHB-DZUCGIPZSA-N
XLogP3.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-hydroxy-2-phenylacetate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methyl-3-phenylbutanoate
CID 59897726
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (E)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylbut-2-enoate
CID 102316941
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-benzhydryl-3-oxobutanoate
CID 7054395
(5-methyl-2-propan-2-ylcyclohexyl) 3-oxo-2,3-diphenylpropanoate
CID 2750815
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-3-oxo-2,3-diphenylpropanoate
CID 124767999
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-3-[dimethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]stannyl]-2,3-diphenylpropanoate
CID 177460154
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
CID 10151109
[(5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
CID 91485189
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-phenylbutanoate
CID 7053819
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-3,3-dimethyl-2-[[(1R)-1-phenylethyl]amino]butanoate
CID 101214247

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-hydroxy-2-phenylacetate?
The IUPAC name of [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-hydroxy-2-phenylacetate (CID 124836317) is [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-hydroxy-2-phenylacetate.
What is the SMILES notation for [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-hydroxy-2-phenylacetate?
The canonical SMILES for [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-hydroxy-2-phenylacetate is CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@H](O)c1ccccc1.
What is the InChIKey of [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-hydroxy-2-phenylacetate?
The InChIKey is XEOQHVVLXIUVHB-DZUCGIPZSA-N. The full InChI is InChI=1S/C18H26O3/c1-12(2)15-10-9-13(3)11-16(15)21-18(20)17(19)14-7-5-4-6-8-14/h4-8,12-13,15-17,19H,9-11H2,1-3H3/t13-,15-,16-,17+/m1/s1.
What are the key properties of [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-hydroxy-2-phenylacetate?
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-hydroxy-2-phenylacetate has a molecular weight of 290.40 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 124836317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).