propan-2-yl (1S,5R)-1-hydroxy-4-oxo-2,5-diphenylcyclohex-2-ene-1-carboxylate

C22H22O4 — CID 164670608

IUPACpropan-2-yl (1S,5R)-1-hydroxy-4-oxo-2,5-diphenylcyclohex-2-ene-1-carboxylate
SMILESCC(C)OC(=O)[C@]1(O)C[C@H](c2ccccc2)C(=O)C=C1c1ccccc1
InChIInChI=1S/C22H22O4/c1-15(2)26-21(24)22(25)14-18(16-9-5-3-6-10-16)20(23)13-19(22)17-11-7-4-8-12-17/h3-13,15,18,25H,14H2,1-2H3/t18-,22+/m1/s1
InChIKeyOAHBUGZSKVYNJO-GCJKJVERSA-N
MW350.41 g/mol
LogP3.51
Rot. Bonds4

About propan-2-yl (1S,5R)-1-hydroxy-4-oxo-2,5-diphenylcyclohex-2-ene-1-carboxylate

propan-2-yl (1S,5R)-1-hydroxy-4-oxo-2,5-diphenylcyclohex-2-ene-1-carboxylate (PubChem CID 164670608) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is propan-2-yl (1S,5R)-1-hydroxy-4-oxo-2,5-diphenylcyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (1S,5R)-1-hydroxy-4-oxo-2,5-diphenylcyclohex-2-ene-1-carboxylate
PubChem CID164670608
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Namepropan-2-yl (1S,5R)-1-hydroxy-4-oxo-2,5-diphenylcyclohex-2-ene-1-carboxylate
SMILESCC(C)OC(=O)[C@]1(O)C[C@H](c2ccccc2)C(=O)C=C1c1ccccc1
InChIInChI=1S/C22H22O4/c1-15(2)26-21(24)22(25)14-18(16-9-5-3-6-10-16)20(23)13-19(22)17-11-7-4-8-12-17/h3-13,15,18,25H,14H2,1-2H3/t18-,22+/m1/s1
InChIKeyOAHBUGZSKVYNJO-GCJKJVERSA-N
XLogP3.51
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

trans-propan-2-yl (1R,2S)-1-nitro-2-phenylcyclopropane-1-carboxylate
CID 101223761
trans-propan-2-yl (1R,5S)-1-hydroxy-3-methylidene-5-phenylcyclohexane-1-carboxylate
CID 10849938
propan-2-yl (1R,2R,4R)-1-hydroxy-4-phenyl-2-prop-1-en-2-ylcyclopentane-1-carboxylate
CID 10517472
cis-propan-2-yl (1S,2S)-1-hydroxy-4-phenyl-2-prop-1-en-2-ylcyclopentane-1-carboxylate
CID 102250134
propan-2-yl (2S)-2-hydroxy-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 162401307
dipropan-2-yl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,15-dicarboxylate
CID 14173409
dipropan-2-yl (1R,2S,3R,4R)-1-hydroxy-3-phenyl-4-(2-phenylethynyl)cyclopentane-1,2-dicarboxylate
CID 53235986
dipropan-2-yl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 1119677
propan-2-yl 3-methyl-2-oxo-1-[(4-phenylphenyl)methyl]cyclopentane-1-carboxylate
CID 54332620
cis-2,4-dimethylpentan-3-yl (1S,2S)-1-bromo-2-phenylcyclopropane-1-carboxylate
CID 102232951
2,4-dimethylpentan-3-yl (1R)-1-methyl-2-phenylcycloprop-2-ene-1-carboxylate
CID 102420758
4,4-dimethyl-2-phenylcyclopentan-1-one
CID 11106110

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (1S,5R)-1-hydroxy-4-oxo-2,5-diphenylcyclohex-2-ene-1-carboxylate?
The IUPAC name of propan-2-yl (1S,5R)-1-hydroxy-4-oxo-2,5-diphenylcyclohex-2-ene-1-carboxylate (CID 164670608) is propan-2-yl (1S,5R)-1-hydroxy-4-oxo-2,5-diphenylcyclohex-2-ene-1-carboxylate.
What is the SMILES notation for propan-2-yl (1S,5R)-1-hydroxy-4-oxo-2,5-diphenylcyclohex-2-ene-1-carboxylate?
The canonical SMILES for propan-2-yl (1S,5R)-1-hydroxy-4-oxo-2,5-diphenylcyclohex-2-ene-1-carboxylate is CC(C)OC(=O)[C@]1(O)C[C@H](c2ccccc2)C(=O)C=C1c1ccccc1.
What is the InChIKey of propan-2-yl (1S,5R)-1-hydroxy-4-oxo-2,5-diphenylcyclohex-2-ene-1-carboxylate?
The InChIKey is OAHBUGZSKVYNJO-GCJKJVERSA-N. The full InChI is InChI=1S/C22H22O4/c1-15(2)26-21(24)22(25)14-18(16-9-5-3-6-10-16)20(23)13-19(22)17-11-7-4-8-12-17/h3-13,15,18,25H,14H2,1-2H3/t18-,22+/m1/s1.
What are the key properties of propan-2-yl (1S,5R)-1-hydroxy-4-oxo-2,5-diphenylcyclohex-2-ene-1-carboxylate?
propan-2-yl (1S,5R)-1-hydroxy-4-oxo-2,5-diphenylcyclohex-2-ene-1-carboxylate has a molecular weight of 350.41 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (1S,5R)-1-hydroxy-4-oxo-2,5-diphenylcyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 164670608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).