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

C21H26O3 — CID 11221099

IUPAC(2R,3S)-3-hydroxy-2-[(1R)-1-hydroxy-3-phenylpropyl]-1-phenylhexan-1-one
SMILESCCC[C@H](O)[C@@H](C(=O)c1ccccc1)[C@H](O)CCc1ccccc1
InChIInChI=1S/C21H26O3/c1-2-9-18(22)20(21(24)17-12-7-4-8-13-17)19(23)15-14-16-10-5-3-6-11-16/h3-8,10-13,18-20,22-23H,2,9,14-15H2,1H3/t18-,19+,20+/m0/s1
InChIKeyMSDHRQCPQYAYCA-XUVXKRRUSA-N
MW326.44 g/mol
LogP3.64
Rot. Bonds9

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

(2R,3S)-3-hydroxy-2-[(1R)-1-hydroxy-3-phenylpropyl]-1-phenylhexan-1-one (PubChem CID 11221099) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is (2R,3S)-3-hydroxy-2-[(1R)-1-hydroxy-3-phenylpropyl]-1-phenylhexan-1-one.

Molecular Properties

Compound Name(2R,3S)-3-hydroxy-2-[(1R)-1-hydroxy-3-phenylpropyl]-1-phenylhexan-1-one
PubChem CID11221099
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name(2R,3S)-3-hydroxy-2-[(1R)-1-hydroxy-3-phenylpropyl]-1-phenylhexan-1-one
SMILESCCC[C@H](O)[C@@H](C(=O)c1ccccc1)[C@H](O)CCc1ccccc1
InChIInChI=1S/C21H26O3/c1-2-9-18(22)20(21(24)17-12-7-4-8-13-17)19(23)15-14-16-10-5-3-6-11-16/h3-8,10-13,18-20,22-23H,2,9,14-15H2,1H3/t18-,19+,20+/m0/s1
InChIKeyMSDHRQCPQYAYCA-XUVXKRRUSA-N
XLogP3.64
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R)-3-hydroxy-2-[(1R)-1-hydroxy-3-phenylpropyl]-4-methyl-1-phenylpentan-1-one
CID 101224854
2,3-dihydroxy-1,5-diphenylpentan-1-one
CID 12776717
2-methyl-1,4-diphenylbutan-1-one
CID 11413736
3-hydroxy-1-phenyl-2-(2-phenylethyl)butan-1-one
CID 101155238
(3R,4R)-1,6-diphenylhexane-3,4-diol;dihydrochloride
CID 67941860
(4S,5R)-5-hydroxy-4-methyl-7-phenylheptan-3-one
CID 11042266
2-amino-1,4-diphenylbutan-1-one;hydrochloride
CID 66915929
ethyl (2R)-2-hydroxy-4-phenylbutanoate
CID 2733848
3-chloro-2-hydroxy-1-phenylhexan-1-one
CID 21268919
2-(hexan-3-ylamino)-2-hydroxy-1-phenylethanone
CID 70513847
ethyl 2-benzoyl-5-phenylpentanoate
CID 57081921
1-phenylhexane-2,3-diol
CID 68731092

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-hydroxy-2-[(1R)-1-hydroxy-3-phenylpropyl]-1-phenylhexan-1-one?
The IUPAC name of (2R,3S)-3-hydroxy-2-[(1R)-1-hydroxy-3-phenylpropyl]-1-phenylhexan-1-one (CID 11221099) is (2R,3S)-3-hydroxy-2-[(1R)-1-hydroxy-3-phenylpropyl]-1-phenylhexan-1-one.
What is the SMILES notation for (2R,3S)-3-hydroxy-2-[(1R)-1-hydroxy-3-phenylpropyl]-1-phenylhexan-1-one?
The canonical SMILES for (2R,3S)-3-hydroxy-2-[(1R)-1-hydroxy-3-phenylpropyl]-1-phenylhexan-1-one is CCC[C@H](O)[C@@H](C(=O)c1ccccc1)[C@H](O)CCc1ccccc1.
What is the InChIKey of (2R,3S)-3-hydroxy-2-[(1R)-1-hydroxy-3-phenylpropyl]-1-phenylhexan-1-one?
The InChIKey is MSDHRQCPQYAYCA-XUVXKRRUSA-N. The full InChI is InChI=1S/C21H26O3/c1-2-9-18(22)20(21(24)17-12-7-4-8-13-17)19(23)15-14-16-10-5-3-6-11-16/h3-8,10-13,18-20,22-23H,2,9,14-15H2,1H3/t18-,19+,20+/m0/s1.
What are the key properties of (2R,3S)-3-hydroxy-2-[(1R)-1-hydroxy-3-phenylpropyl]-1-phenylhexan-1-one?
(2R,3S)-3-hydroxy-2-[(1R)-1-hydroxy-3-phenylpropyl]-1-phenylhexan-1-one has a molecular weight of 326.44 g/mol, XLogP of 3.64, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-hydroxy-2-[(1R)-1-hydroxy-3-phenylpropyl]-1-phenylhexan-1-one is sourced from PubChem (CID 11221099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).