[(1R,2R,3R,6R)-2-hydroxy-3,6-diphenylcyclohexyl] acetate

C20H22O3 — CID 38361315

IUPAC[(1R,2R,3R,6R)-2-hydroxy-3,6-diphenylcyclohexyl] acetate
SMILESCC(=O)O[C@H]1[C@H](O)[C@@H](c2ccccc2)CC[C@@H]1c1ccccc1
InChIInChI=1S/C20H22O3/c1-14(21)23-20-18(16-10-6-3-7-11-16)13-12-17(19(20)22)15-8-4-2-5-9-15/h2-11,17-20,22H,12-13H2,1H3/t17-,18-,19-,20-/m1/s1
InChIKeyRRGRXDIGPVAQIW-UAFMIMERSA-N
MW310.39 g/mol
LogP3.64
Rot. Bonds3

About [(1R,2R,3R,6R)-2-hydroxy-3,6-diphenylcyclohexyl] acetate

[(1R,2R,3R,6R)-2-hydroxy-3,6-diphenylcyclohexyl] acetate (PubChem CID 38361315) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is [(1R,2R,3R,6R)-2-hydroxy-3,6-diphenylcyclohexyl] acetate.

Molecular Properties

Compound Name[(1R,2R,3R,6R)-2-hydroxy-3,6-diphenylcyclohexyl] acetate
PubChem CID38361315
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Name[(1R,2R,3R,6R)-2-hydroxy-3,6-diphenylcyclohexyl] acetate
SMILESCC(=O)O[C@H]1[C@H](O)[C@@H](c2ccccc2)CC[C@@H]1c1ccccc1
InChIInChI=1S/C20H22O3/c1-14(21)23-20-18(16-10-6-3-7-11-16)13-12-17(19(20)22)15-8-4-2-5-9-15/h2-11,17-20,22H,12-13H2,1H3/t17-,18-,19-,20-/m1/s1
InChIKeyRRGRXDIGPVAQIW-UAFMIMERSA-N
XLogP3.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2R,3R,6S)-3,6-diphenylcyclohexane-1,2-diol
CID 98598015
(1R,2R,3S,6S)-3,6-diphenylcyclohexane-1,2-diol
CID 124792855
[(1S)-2-phenylcyclohexyl] acetate
CID 130428408
[(3S,4R,5R)-5-phenyl-1-azoniabicyclo[2.2.2]octan-3-yl] acetate
CID 11878394
[(3R,4R)-4-phenylpiperidin-3-yl] acetate
CID 59674879
(5-phenyloxolan-2-yl) acetate
CID 121009133
cis-methyl (1S,2R)-2-phenylcyclobutane-1-carboxylate
CID 99991979
(3-acetyloxy-4,5-dihydroxy-6-phenyloxan-2-yl)methyl acetate
CID 123856643
(4-phenyl-2-adamantyl) acetate
CID 57238694
[(2S,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921481
[(2R,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921480
[(1S,2R,3R,4S,5R,6S)-3-hydroxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] acetate
CID 10674783

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,6R)-2-hydroxy-3,6-diphenylcyclohexyl] acetate?
The IUPAC name of [(1R,2R,3R,6R)-2-hydroxy-3,6-diphenylcyclohexyl] acetate (CID 38361315) is [(1R,2R,3R,6R)-2-hydroxy-3,6-diphenylcyclohexyl] acetate.
What is the SMILES notation for [(1R,2R,3R,6R)-2-hydroxy-3,6-diphenylcyclohexyl] acetate?
The canonical SMILES for [(1R,2R,3R,6R)-2-hydroxy-3,6-diphenylcyclohexyl] acetate is CC(=O)O[C@H]1[C@H](O)[C@@H](c2ccccc2)CC[C@@H]1c1ccccc1.
What is the InChIKey of [(1R,2R,3R,6R)-2-hydroxy-3,6-diphenylcyclohexyl] acetate?
The InChIKey is RRGRXDIGPVAQIW-UAFMIMERSA-N. The full InChI is InChI=1S/C20H22O3/c1-14(21)23-20-18(16-10-6-3-7-11-16)13-12-17(19(20)22)15-8-4-2-5-9-15/h2-11,17-20,22H,12-13H2,1H3/t17-,18-,19-,20-/m1/s1.
What are the key properties of [(1R,2R,3R,6R)-2-hydroxy-3,6-diphenylcyclohexyl] acetate?
[(1R,2R,3R,6R)-2-hydroxy-3,6-diphenylcyclohexyl] acetate has a molecular weight of 310.39 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,6R)-2-hydroxy-3,6-diphenylcyclohexyl] acetate is sourced from PubChem (CID 38361315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).