cis-(1S,3S)-3-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid

C17H24O4 — CID 124767739

IUPACcis-(1S,3S)-3-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCC1(C)[C@@H]([C@@H](O)[C@H](O)c2ccccc2)CC[C@]1(C)C(=O)O
InChIInChI=1S/C17H24O4/c1-16(2)12(9-10-17(16,3)15(20)21)14(19)13(18)11-7-5-4-6-8-11/h4-8,12-14,18-19H,9-10H2,1-3H3,(H,20,21)/t12-,13-,14-,17-/m1/s1
InChIKeyDIDBNOMHOXVHIY-VMUDFCTBSA-N
MW292.38 g/mol
LogP2.61
Rot. Bonds4

About cis-(1S,3S)-3-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid

cis-(1S,3S)-3-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid (PubChem CID 124767739) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is cis-(1S,3S)-3-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3S)-3-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
PubChem CID124767739
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Namecis-(1S,3S)-3-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCC1(C)[C@@H]([C@@H](O)[C@H](O)c2ccccc2)CC[C@]1(C)C(=O)O
InChIInChI=1S/C17H24O4/c1-16(2)12(9-10-17(16,3)15(20)21)14(19)13(18)11-7-5-4-6-8-11/h4-8,12-14,18-19H,9-10H2,1-3H3,(H,20,21)/t12-,13-,14-,17-/m1/s1
InChIKeyDIDBNOMHOXVHIY-VMUDFCTBSA-N
XLogP2.61
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze cis-(1S,3S)-3-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid with MolForge

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Related Compounds

trans-(1R,3S)-3-[(1S,2R)-1,2-dihydroxy-2-phenylethyl]-1,2,2-trimethylcyclopentane-1-carboxylate
CID 7054138
cis-(1S,3S)-3-[(1S,2R)-1,2-dihydroxy-2-phenylethyl]-1,2,2-trimethylcyclopentane-1-carboxylate
CID 7054142
cis-(1S,3S)-3-[(1R,2S)-1,2-dibromo-2-phenylethyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 124767936
trans-(1S,3R)-1,2,2-trimethyl-3-(1-phenylethylcarbamoyl)cyclopentane-1-carboxylic acid
CID 91901549
trans-(1S,3R)-3-(benzylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 721280
cis-(1S,3R)-1,2,2-trimethyl-3-(2-phenylethenyl)cyclopentane-1-carboxylic acid
CID 7054115
trans-(1S,3R)-3-[(2-hydroxyphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 764296
(2S,3R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-hydroxy-2-methyl-3-phenylpropan-1-one
CID 10872540
(3aR,7aR)-1,3-bis[(2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one
CID 15177570
2,2,3-trimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 175248557
1-(4-methylcyclohexyl)-2-phenylethane-1,2-diol
CID 103459354
2-[(3-carboxy-2,2,3-trimethylcyclopentanecarbonyl)amino]benzoic acid
CID 5070067

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-3-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3S)-3-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid (CID 124767739) is cis-(1S,3S)-3-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3S)-3-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3S)-3-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid is CC1(C)[C@@H]([C@@H](O)[C@H](O)c2ccccc2)CC[C@]1(C)C(=O)O.
What is the InChIKey of cis-(1S,3S)-3-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The InChIKey is DIDBNOMHOXVHIY-VMUDFCTBSA-N. The full InChI is InChI=1S/C17H24O4/c1-16(2)12(9-10-17(16,3)15(20)21)14(19)13(18)11-7-5-4-6-8-11/h4-8,12-14,18-19H,9-10H2,1-3H3,(H,20,21)/t12-,13-,14-,17-/m1/s1.
What are the key properties of cis-(1S,3S)-3-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
cis-(1S,3S)-3-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid has a molecular weight of 292.38 g/mol, XLogP of 2.61, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-3-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 124767739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).