[(1S,2R)-2-benzoyloxy-2-methylcyclohexyl] benzoate

C21H22O4 — CID 7107271

IUPAC[(1S,2R)-2-benzoyloxy-2-methylcyclohexyl] benzoate
SMILESC[C@@]1(OC(=O)c2ccccc2)CCCC[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C21H22O4/c1-21(25-20(23)17-12-6-3-7-13-17)15-9-8-14-18(21)24-19(22)16-10-4-2-5-11-16/h2-7,10-13,18H,8-9,14-15H2,1H3/t18-,21+/m0/s1
InChIKeyRCXVTIDYKZNKOZ-GHTZIAJQSA-N
MW338.40 g/mol
LogP4.40
Rot. Bonds4

About [(1S,2R)-2-benzoyloxy-2-methylcyclohexyl] benzoate

[(1S,2R)-2-benzoyloxy-2-methylcyclohexyl] benzoate (PubChem CID 7107271) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is [(1S,2R)-2-benzoyloxy-2-methylcyclohexyl] benzoate.

Molecular Properties

Compound Name[(1S,2R)-2-benzoyloxy-2-methylcyclohexyl] benzoate
PubChem CID7107271
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Name[(1S,2R)-2-benzoyloxy-2-methylcyclohexyl] benzoate
SMILESC[C@@]1(OC(=O)c2ccccc2)CCCC[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C21H22O4/c1-21(25-20(23)17-12-6-3-7-13-17)15-9-8-14-18(21)24-19(22)16-10-4-2-5-11-16/h2-7,10-13,18H,8-9,14-15H2,1H3/t18-,21+/m0/s1
InChIKeyRCXVTIDYKZNKOZ-GHTZIAJQSA-N
XLogP4.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1,2-dimethylcyclohexyl) benzoate
CID 67593313
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 100810555
[(1S,2R)-2-[(1S)-1-hydroxy-2-methylpropyl]-2-phenylcyclohexyl] benzoate
CID 102018460
(1-cyclohexylcyclohexyl) benzoate
CID 54286012
[(1aR,4aS,5R,8aS)-4a-methyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl] benzoate
CID 11403441
(1-methylcyclopropyl) benzoate
CID 14416714
[(1R,8aR)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] benzoate
CID 23250504
(4-hydroxy-4-methylcyclohexyl) benzoate
CID 13082683
(1-carbonochloridoylcyclopentyl) benzoate
CID 125471954
(10-benzoyloxy-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undecan-9-yl) benzoate
CID 170674047
(14-benzoyloxy-13-tricyclo[6.4.2.02,7]tetradecanyl) benzoate
CID 174194512
(3-benzoyloxy-3-methyl-1-propan-2-yl-2-bicyclo[2.2.2]octanyl) benzoate
CID 170939251

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-benzoyloxy-2-methylcyclohexyl] benzoate?
The IUPAC name of [(1S,2R)-2-benzoyloxy-2-methylcyclohexyl] benzoate (CID 7107271) is [(1S,2R)-2-benzoyloxy-2-methylcyclohexyl] benzoate.
What is the SMILES notation for [(1S,2R)-2-benzoyloxy-2-methylcyclohexyl] benzoate?
The canonical SMILES for [(1S,2R)-2-benzoyloxy-2-methylcyclohexyl] benzoate is C[C@@]1(OC(=O)c2ccccc2)CCCC[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(1S,2R)-2-benzoyloxy-2-methylcyclohexyl] benzoate?
The InChIKey is RCXVTIDYKZNKOZ-GHTZIAJQSA-N. The full InChI is InChI=1S/C21H22O4/c1-21(25-20(23)17-12-6-3-7-13-17)15-9-8-14-18(21)24-19(22)16-10-4-2-5-11-16/h2-7,10-13,18H,8-9,14-15H2,1H3/t18-,21+/m0/s1.
What are the key properties of [(1S,2R)-2-benzoyloxy-2-methylcyclohexyl] benzoate?
[(1S,2R)-2-benzoyloxy-2-methylcyclohexyl] benzoate has a molecular weight of 338.40 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-benzoyloxy-2-methylcyclohexyl] benzoate is sourced from PubChem (CID 7107271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).