cis-(2S,3S)-3-hydroxy-2-[(1R)-1-hydroxy-3-phenylpropyl]cyclohexan-1-one

C15H20O3 — CID 101184924

IUPACcis-(2S,3S)-3-hydroxy-2-[(1R)-1-hydroxy-3-phenylpropyl]cyclohexan-1-one
SMILESO=C1CCC[C@H](O)[C@H]1[C@H](O)CCc1ccccc1
InChIInChI=1S/C15H20O3/c16-12-7-4-8-13(17)15(12)14(18)10-9-11-5-2-1-3-6-11/h1-3,5-6,12,14-16,18H,4,7-10H2/t12-,14+,15+/m0/s1
InChIKeyHVGRCBHBPAOJTM-NWANDNLSSA-N
MW248.32 g/mol
LogP1.71
Rot. Bonds4

About cis-(2S,3S)-3-hydroxy-2-[(1R)-1-hydroxy-3-phenylpropyl]cyclohexan-1-one

cis-(2S,3S)-3-hydroxy-2-[(1R)-1-hydroxy-3-phenylpropyl]cyclohexan-1-one (PubChem CID 101184924) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is cis-(2S,3S)-3-hydroxy-2-[(1R)-1-hydroxy-3-phenylpropyl]cyclohexan-1-one.

Molecular Properties

Compound Namecis-(2S,3S)-3-hydroxy-2-[(1R)-1-hydroxy-3-phenylpropyl]cyclohexan-1-one
PubChem CID101184924
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Namecis-(2S,3S)-3-hydroxy-2-[(1R)-1-hydroxy-3-phenylpropyl]cyclohexan-1-one
SMILESO=C1CCC[C@H](O)[C@H]1[C@H](O)CCc1ccccc1
InChIInChI=1S/C15H20O3/c16-12-7-4-8-13(17)15(12)14(18)10-9-11-5-2-1-3-6-11/h1-3,5-6,12,14-16,18H,4,7-10H2/t12-,14+,15+/m0/s1
InChIKeyHVGRCBHBPAOJTM-NWANDNLSSA-N
XLogP1.71
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(2S,3S)-3-hydroxy-2-[(1S)-1-hydroxy-3-phenylpropyl]cyclopentan-1-one
CID 101184919
(1R)-1-cyclopentyl-3-phenylpropan-1-ol
CID 15361902
(1R)-1-[(1S)-cyclohex-2-en-1-yl]-3-phenylpropan-1-ol
CID 101047388
(7R)-7-[(2R)-2-hydroxy-4-phenylbutyl]azepan-2-one
CID 102319337
(2R)-2-[(2R)-4-phenylbutan-2-yl]cycloheptan-1-one
CID 134922324
2-[(2-phenylethylamino)methyl]cyclopentan-1-one
CID 57039935
N-[(1R)-1-[(1R,2R)-2-ethyl-6-oxocyclohexyl]-3-phenylpropyl]-2-methylpropane-2-sulfinamide
CID 101472152
2-[(2-phenylethylamino)methyl]cyclopentan-1-one;hydrochloride
CID 70543037
2-[(4-phenylbutan-2-ylamino)methyl]cyclohexan-1-one
CID 110176147
trans-(1R,2S)-1-cyclohexyl-2-[(1R)-1-hydroxy-3-phenylpropyl]cyclopropan-1-ol
CID 101070884
2-(3-phenylpropyl)cyclotetradecan-1-one
CID 140989755
2-[methyl(2-phenylethyl)amino]cyclopentan-1-one
CID 65488015

Frequently Asked Questions

What is the IUPAC name of cis-(2S,3S)-3-hydroxy-2-[(1R)-1-hydroxy-3-phenylpropyl]cyclohexan-1-one?
The IUPAC name of cis-(2S,3S)-3-hydroxy-2-[(1R)-1-hydroxy-3-phenylpropyl]cyclohexan-1-one (CID 101184924) is cis-(2S,3S)-3-hydroxy-2-[(1R)-1-hydroxy-3-phenylpropyl]cyclohexan-1-one.
What is the SMILES notation for cis-(2S,3S)-3-hydroxy-2-[(1R)-1-hydroxy-3-phenylpropyl]cyclohexan-1-one?
The canonical SMILES for cis-(2S,3S)-3-hydroxy-2-[(1R)-1-hydroxy-3-phenylpropyl]cyclohexan-1-one is O=C1CCC[C@H](O)[C@H]1[C@H](O)CCc1ccccc1.
What is the InChIKey of cis-(2S,3S)-3-hydroxy-2-[(1R)-1-hydroxy-3-phenylpropyl]cyclohexan-1-one?
The InChIKey is HVGRCBHBPAOJTM-NWANDNLSSA-N. The full InChI is InChI=1S/C15H20O3/c16-12-7-4-8-13(17)15(12)14(18)10-9-11-5-2-1-3-6-11/h1-3,5-6,12,14-16,18H,4,7-10H2/t12-,14+,15+/m0/s1.
What are the key properties of cis-(2S,3S)-3-hydroxy-2-[(1R)-1-hydroxy-3-phenylpropyl]cyclohexan-1-one?
cis-(2S,3S)-3-hydroxy-2-[(1R)-1-hydroxy-3-phenylpropyl]cyclohexan-1-one has a molecular weight of 248.32 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,3S)-3-hydroxy-2-[(1R)-1-hydroxy-3-phenylpropyl]cyclohexan-1-one is sourced from PubChem (CID 101184924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).