trans-propan-2-yl (1R,5S)-1-hydroxy-3-methylidene-5-phenylcyclohexane-1-carboxylate

C17H22O3 — CID 10849938

IUPACtrans-propan-2-yl (1R,5S)-1-hydroxy-3-methylidene-5-phenylcyclohexane-1-carboxylate
SMILESC=C1C[C@H](c2ccccc2)C[C@](O)(C(=O)OC(C)C)C1
InChIInChI=1S/C17H22O3/c1-12(2)20-16(18)17(19)10-13(3)9-15(11-17)14-7-5-4-6-8-14/h4-8,12,15,19H,3,9-11H2,1-2H3/t15-,17-/m0/s1
InChIKeyQUVBJPALKDORMC-RDJZCZTQSA-N
MW274.36 g/mol
LogP3.19
Rot. Bonds3

About trans-propan-2-yl (1R,5S)-1-hydroxy-3-methylidene-5-phenylcyclohexane-1-carboxylate

trans-propan-2-yl (1R,5S)-1-hydroxy-3-methylidene-5-phenylcyclohexane-1-carboxylate (PubChem CID 10849938) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is trans-propan-2-yl (1R,5S)-1-hydroxy-3-methylidene-5-phenylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-propan-2-yl (1R,5S)-1-hydroxy-3-methylidene-5-phenylcyclohexane-1-carboxylate
PubChem CID10849938
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Nametrans-propan-2-yl (1R,5S)-1-hydroxy-3-methylidene-5-phenylcyclohexane-1-carboxylate
SMILESC=C1C[C@H](c2ccccc2)C[C@](O)(C(=O)OC(C)C)C1
InChIInChI=1S/C17H22O3/c1-12(2)20-16(18)17(19)10-13(3)9-15(11-17)14-7-5-4-6-8-14/h4-8,12,15,19H,3,9-11H2,1-2H3/t15-,17-/m0/s1
InChIKeyQUVBJPALKDORMC-RDJZCZTQSA-N
XLogP3.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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
trans-propan-2-yl (1R,2S)-1-nitro-2-phenylcyclopropane-1-carboxylate
CID 101223761
propan-2-yl (1S,5R)-1-hydroxy-4-oxo-2,5-diphenylcyclohex-2-ene-1-carboxylate
CID 164670608
dipropan-2-yl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,15-dicarboxylate
CID 14173409
propan-2-yl 2-methylidene-5-oxo-4,7-diphenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4992029
benzhydryl 1-hydroxycyclopropane-1-carboxylate
CID 125496378
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
cis-2,4-dimethylpentan-3-yl (1S,2S)-1-bromo-2-phenylcyclopropane-1-carboxylate
CID 102232951
2-(1-hydroxy-2-phenylcyclohexyl)-3-methylbutanoic acid
CID 105403267
propan-2-yl (2S,3S)-2-phenylpyrrolidin-1-ium-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of trans-propan-2-yl (1R,5S)-1-hydroxy-3-methylidene-5-phenylcyclohexane-1-carboxylate?
The IUPAC name of trans-propan-2-yl (1R,5S)-1-hydroxy-3-methylidene-5-phenylcyclohexane-1-carboxylate (CID 10849938) is trans-propan-2-yl (1R,5S)-1-hydroxy-3-methylidene-5-phenylcyclohexane-1-carboxylate.
What is the SMILES notation for trans-propan-2-yl (1R,5S)-1-hydroxy-3-methylidene-5-phenylcyclohexane-1-carboxylate?
The canonical SMILES for trans-propan-2-yl (1R,5S)-1-hydroxy-3-methylidene-5-phenylcyclohexane-1-carboxylate is C=C1C[C@H](c2ccccc2)C[C@](O)(C(=O)OC(C)C)C1.
What is the InChIKey of trans-propan-2-yl (1R,5S)-1-hydroxy-3-methylidene-5-phenylcyclohexane-1-carboxylate?
The InChIKey is QUVBJPALKDORMC-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H22O3/c1-12(2)20-16(18)17(19)10-13(3)9-15(11-17)14-7-5-4-6-8-14/h4-8,12,15,19H,3,9-11H2,1-2H3/t15-,17-/m0/s1.
What are the key properties of trans-propan-2-yl (1R,5S)-1-hydroxy-3-methylidene-5-phenylcyclohexane-1-carboxylate?
trans-propan-2-yl (1R,5S)-1-hydroxy-3-methylidene-5-phenylcyclohexane-1-carboxylate has a molecular weight of 274.36 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-propan-2-yl (1R,5S)-1-hydroxy-3-methylidene-5-phenylcyclohexane-1-carboxylate is sourced from PubChem (CID 10849938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).