1-O-tert-butyl 5-O-[(1R,2S)-2-phenylcyclohexyl] (3R)-3-phenylpentanedioate

C27H34O4 — CID 101340527

IUPAC1-O-tert-butyl 5-O-[(1R,2S)-2-phenylcyclohexyl] (3R)-3-phenylpentanedioate
SMILESCC(C)(C)OC(=O)CC(CC(=O)O[C@@H]1CCCC[C@H]1c1ccccc1)c1ccccc1
InChIInChI=1S/C27H34O4/c1-27(2,3)31-26(29)19-22(20-12-6-4-7-13-20)18-25(28)30-24-17-11-10-16-23(24)21-14-8-5-9-15-21/h4-9,12-15,22-24H,10-11,16-19H2,1-3H3/t22?,23-,24+/m0/s1
InChIKeyRBUGWOMERXBWPS-YDUIRMPASA-N
MW422.57 g/mol
LogP6.16
Rot. Bonds7

About 1-O-tert-butyl 5-O-[(1R,2S)-2-phenylcyclohexyl] (3R)-3-phenylpentanedioate

1-O-tert-butyl 5-O-[(1R,2S)-2-phenylcyclohexyl] (3R)-3-phenylpentanedioate (PubChem CID 101340527) has the molecular formula C27H34O4 and a molecular weight of 422.57 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-[(1R,2S)-2-phenylcyclohexyl] (3R)-3-phenylpentanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-[(1R,2S)-2-phenylcyclohexyl] (3R)-3-phenylpentanedioate
PubChem CID101340527
Molecular FormulaC27H34O4
Molecular Weight422.57 g/mol
Exact Mass422.25
IUPAC Name1-O-tert-butyl 5-O-[(1R,2S)-2-phenylcyclohexyl] (3R)-3-phenylpentanedioate
SMILESCC(C)(C)OC(=O)CC(CC(=O)O[C@@H]1CCCC[C@H]1c1ccccc1)c1ccccc1
InChIInChI=1S/C27H34O4/c1-27(2,3)31-26(29)19-22(20-12-6-4-7-13-20)18-25(28)30-24-17-11-10-16-23(24)21-14-8-5-9-15-21/h4-9,12-15,22-24H,10-11,16-19H2,1-3H3/t22?,23-,24+/m0/s1
InChIKeyRBUGWOMERXBWPS-YDUIRMPASA-N
XLogP6.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-O-tert-butyl 5-O-[(1R,2S)-2-phenylcyclohexyl] (3R)-3-phenylpentanedioate with MolForge

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

Launch Full Analysis

Related Compounds

[(1S,2R)-2-phenylcyclohexyl] (2S)-2-[(2-methylpropan-2-yl)oxy]-2-phenylacetate
CID 10406608
3-O-tert-butyl 2-O-[(1R,2S)-2-phenylcyclohexyl] (1R,2S,3R,4S)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
CID 11825750
[(1S)-2-phenylcyclohexyl] acetate
CID 130428408
(2-phenylcyclohexyl) 2-[dimethyl(phenyl)silyl]acetate
CID 102068633
1-O-tert-butyl 2-O-[(1S,2R)-2-phenylcyclohexyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 101061293
[(1R,2S)-2-phenylcyclohexyl] carbonochloridate
CID 15691294
[(1R,2S)-2-phenylcyclohexyl] N-[[(1R,2S)-2-phenylcyclohexyl]oxycarbonylamino]carbamate
CID 134883244
(2-phenylcyclohexyl) (2R)-2-hydroxy-4-phenylbut-3-enoate
CID 139636652
(2-phenylcyclohexyl) 2-oxoacetate
CID 13498606
tert-butyl (3R,4S)-3-hydroxy-4-phenylpentanoate
CID 101129799
[(1R,2S)-2-(4-phenylphenyl)cyclohexyl] 2-phenylsulfanylacetate
CID 102062862
methyl (3R)-5-cyclopentylsulfanyl-5-oxo-3-phenylpentanoate
CID 71813244

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-[(1R,2S)-2-phenylcyclohexyl] (3R)-3-phenylpentanedioate?
The IUPAC name of 1-O-tert-butyl 5-O-[(1R,2S)-2-phenylcyclohexyl] (3R)-3-phenylpentanedioate (CID 101340527) is 1-O-tert-butyl 5-O-[(1R,2S)-2-phenylcyclohexyl] (3R)-3-phenylpentanedioate.
What is the SMILES notation for 1-O-tert-butyl 5-O-[(1R,2S)-2-phenylcyclohexyl] (3R)-3-phenylpentanedioate?
The canonical SMILES for 1-O-tert-butyl 5-O-[(1R,2S)-2-phenylcyclohexyl] (3R)-3-phenylpentanedioate is CC(C)(C)OC(=O)CC(CC(=O)O[C@@H]1CCCC[C@H]1c1ccccc1)c1ccccc1.
What is the InChIKey of 1-O-tert-butyl 5-O-[(1R,2S)-2-phenylcyclohexyl] (3R)-3-phenylpentanedioate?
The InChIKey is RBUGWOMERXBWPS-YDUIRMPASA-N. The full InChI is InChI=1S/C27H34O4/c1-27(2,3)31-26(29)19-22(20-12-6-4-7-13-20)18-25(28)30-24-17-11-10-16-23(24)21-14-8-5-9-15-21/h4-9,12-15,22-24H,10-11,16-19H2,1-3H3/t22?,23-,24+/m0/s1.
What are the key properties of 1-O-tert-butyl 5-O-[(1R,2S)-2-phenylcyclohexyl] (3R)-3-phenylpentanedioate?
1-O-tert-butyl 5-O-[(1R,2S)-2-phenylcyclohexyl] (3R)-3-phenylpentanedioate has a molecular weight of 422.57 g/mol, XLogP of 6.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-[(1R,2S)-2-phenylcyclohexyl] (3R)-3-phenylpentanedioate is sourced from PubChem (CID 101340527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).