trans-(1R,3S)-3-[(1S,2R)-1,2-dihydroxy-2-phenylethyl]-1,2,2-trimethylcyclopentane-1-carboxylate

C17H23O4- — CID 7054138

IUPACtrans-(1R,3S)-3-[(1S,2R)-1,2-dihydroxy-2-phenylethyl]-1,2,2-trimethylcyclopentane-1-carboxylate
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)/p-1/t12-,13-,14+,17+/m1/s1
InChIKeyDIDBNOMHOXVHIY-WVZRYYJFSA-M
MW291.37 g/mol
LogP1.27
Rot. Bonds4

About trans-(1R,3S)-3-[(1S,2R)-1,2-dihydroxy-2-phenylethyl]-1,2,2-trimethylcyclopentane-1-carboxylate

trans-(1R,3S)-3-[(1S,2R)-1,2-dihydroxy-2-phenylethyl]-1,2,2-trimethylcyclopentane-1-carboxylate (PubChem CID 7054138) has the molecular formula C17H23O4- and a molecular weight of 291.37 g/mol. Its IUPAC name is trans-(1R,3S)-3-[(1S,2R)-1,2-dihydroxy-2-phenylethyl]-1,2,2-trimethylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-(1R,3S)-3-[(1S,2R)-1,2-dihydroxy-2-phenylethyl]-1,2,2-trimethylcyclopentane-1-carboxylate
PubChem CID7054138
Molecular FormulaC17H23O4-
Molecular Weight291.37 g/mol
Exact Mass291.16
IUPAC Nametrans-(1R,3S)-3-[(1S,2R)-1,2-dihydroxy-2-phenylethyl]-1,2,2-trimethylcyclopentane-1-carboxylate
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)/p-1/t12-,13-,14+,17+/m1/s1
InChIKeyDIDBNOMHOXVHIY-WVZRYYJFSA-M
XLogP1.27
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze trans-(1R,3S)-3-[(1S,2R)-1,2-dihydroxy-2-phenylethyl]-1,2,2-trimethylcyclopentane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-3-[(1S,2R)-1,2-dihydroxy-2-phenylethyl]-1,2,2-trimethylcyclopentane-1-carboxylate?
The IUPAC name of trans-(1R,3S)-3-[(1S,2R)-1,2-dihydroxy-2-phenylethyl]-1,2,2-trimethylcyclopentane-1-carboxylate (CID 7054138) is trans-(1R,3S)-3-[(1S,2R)-1,2-dihydroxy-2-phenylethyl]-1,2,2-trimethylcyclopentane-1-carboxylate.
What is the SMILES notation for trans-(1R,3S)-3-[(1S,2R)-1,2-dihydroxy-2-phenylethyl]-1,2,2-trimethylcyclopentane-1-carboxylate?
The canonical SMILES for trans-(1R,3S)-3-[(1S,2R)-1,2-dihydroxy-2-phenylethyl]-1,2,2-trimethylcyclopentane-1-carboxylate is CC1(C)[C@@H]([C@H](O)[C@H](O)c2ccccc2)CC[C@@]1(C)C(=O)[O-].
What is the InChIKey of trans-(1R,3S)-3-[(1S,2R)-1,2-dihydroxy-2-phenylethyl]-1,2,2-trimethylcyclopentane-1-carboxylate?
The InChIKey is DIDBNOMHOXVHIY-WVZRYYJFSA-M. 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)/p-1/t12-,13-,14+,17+/m1/s1.
What are the key properties of trans-(1R,3S)-3-[(1S,2R)-1,2-dihydroxy-2-phenylethyl]-1,2,2-trimethylcyclopentane-1-carboxylate?
trans-(1R,3S)-3-[(1S,2R)-1,2-dihydroxy-2-phenylethyl]-1,2,2-trimethylcyclopentane-1-carboxylate has a molecular weight of 291.37 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-3-[(1S,2R)-1,2-dihydroxy-2-phenylethyl]-1,2,2-trimethylcyclopentane-1-carboxylate is sourced from PubChem (CID 7054138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).