1-[(1S,2R)-1-hydroxy-2-phenylmethoxycyclohex-3-en-1-yl]ethanone

C15H18O3 — CID 100993270

IUPAC1-[(1S,2R)-1-hydroxy-2-phenylmethoxycyclohex-3-en-1-yl]ethanone
SMILESCC(=O)[C@]1(O)CCC=C[C@H]1OCc1ccccc1
InChIInChI=1S/C15H18O3/c1-12(16)15(17)10-6-5-9-14(15)18-11-13-7-3-2-4-8-13/h2-5,7-9,14,17H,6,10-11H2,1H3/t14-,15-/m1/s1
InChIKeyGLYGPKUQLRRTDD-HUUCEWRRSA-N
MW246.31 g/mol
LogP2.24
Rot. Bonds4

About 1-[(1S,2R)-1-hydroxy-2-phenylmethoxycyclohex-3-en-1-yl]ethanone

1-[(1S,2R)-1-hydroxy-2-phenylmethoxycyclohex-3-en-1-yl]ethanone (PubChem CID 100993270) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-[(1S,2R)-1-hydroxy-2-phenylmethoxycyclohex-3-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,2R)-1-hydroxy-2-phenylmethoxycyclohex-3-en-1-yl]ethanone
PubChem CID100993270
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name1-[(1S,2R)-1-hydroxy-2-phenylmethoxycyclohex-3-en-1-yl]ethanone
SMILESCC(=O)[C@]1(O)CCC=C[C@H]1OCc1ccccc1
InChIInChI=1S/C15H18O3/c1-12(16)15(17)10-6-5-9-14(15)18-11-13-7-3-2-4-8-13/h2-5,7-9,14,17H,6,10-11H2,1H3/t14-,15-/m1/s1
InChIKeyGLYGPKUQLRRTDD-HUUCEWRRSA-N
XLogP2.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.24
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

[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
(2R,3R,5R,6S)-1-methyl-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-ol
CID 102432631
[(1R,4Z,6R,7S,8S)-6,7,8-tris(phenylmethoxy)cyclooct-4-en-1-yl] acetate
CID 10844304
[(1S,6S)-6-nitro-6-[(E)-3-phenylprop-2-enyl]cyclohex-2-en-1-yl]oxymethylbenzene
CID 139037988
[(4S,8R)-4,8-bis(phenylmethoxy)-5-oxaspiro[2.5]oct-6-en-6-yl]methyl acetate
CID 10927331
[(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
[(1R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)cyclohex-2-en-1-yl] acetate
CID 11396973
[(2S,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921481
1-methyl-2-phenylmethoxycyclobutan-1-ol
CID 154122310
1-hydroxy-3-phenylmethoxycyclobutane-1-carboxylic acid
CID 149153047
cis-(1S,2S)-1-methyl-2-phenylmethoxycyclobutan-1-ol
CID 167259654

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-1-hydroxy-2-phenylmethoxycyclohex-3-en-1-yl]ethanone?
The IUPAC name of 1-[(1S,2R)-1-hydroxy-2-phenylmethoxycyclohex-3-en-1-yl]ethanone (CID 100993270) is 1-[(1S,2R)-1-hydroxy-2-phenylmethoxycyclohex-3-en-1-yl]ethanone.
What is the SMILES notation for 1-[(1S,2R)-1-hydroxy-2-phenylmethoxycyclohex-3-en-1-yl]ethanone?
The canonical SMILES for 1-[(1S,2R)-1-hydroxy-2-phenylmethoxycyclohex-3-en-1-yl]ethanone is CC(=O)[C@]1(O)CCC=C[C@H]1OCc1ccccc1.
What is the InChIKey of 1-[(1S,2R)-1-hydroxy-2-phenylmethoxycyclohex-3-en-1-yl]ethanone?
The InChIKey is GLYGPKUQLRRTDD-HUUCEWRRSA-N. The full InChI is InChI=1S/C15H18O3/c1-12(16)15(17)10-6-5-9-14(15)18-11-13-7-3-2-4-8-13/h2-5,7-9,14,17H,6,10-11H2,1H3/t14-,15-/m1/s1.
What are the key properties of 1-[(1S,2R)-1-hydroxy-2-phenylmethoxycyclohex-3-en-1-yl]ethanone?
1-[(1S,2R)-1-hydroxy-2-phenylmethoxycyclohex-3-en-1-yl]ethanone has a molecular weight of 246.31 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-1-hydroxy-2-phenylmethoxycyclohex-3-en-1-yl]ethanone is sourced from PubChem (CID 100993270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).