(1R,2S,4S)-1-hydroxy-4-[(R)-hydroxy(phenyl)methyl]-2-methyl-1-phenylheptan-3-one

C21H26O3 — CID 177426345

IUPAC(1R,2S,4S)-1-hydroxy-4-[(R)-hydroxy(phenyl)methyl]-2-methyl-1-phenylheptan-3-one
SMILESCCC[C@H](C(=O)[C@@H](C)[C@@H](O)c1ccccc1)[C@@H](O)c1ccccc1
InChIInChI=1S/C21H26O3/c1-3-10-18(21(24)17-13-8-5-9-14-17)20(23)15(2)19(22)16-11-6-4-7-12-16/h4-9,11-15,18-19,21-22,24H,3,10H2,1-2H3/t15-,18+,19+,21-/m0/s1
InChIKeyJVQHNPXHSPMIDU-ZRRCRCOKSA-N
MW326.44 g/mol
LogP4.08
Rot. Bonds8

About (1R,2S,4S)-1-hydroxy-4-[(R)-hydroxy(phenyl)methyl]-2-methyl-1-phenylheptan-3-one

(1R,2S,4S)-1-hydroxy-4-[(R)-hydroxy(phenyl)methyl]-2-methyl-1-phenylheptan-3-one (PubChem CID 177426345) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is (1R,2S,4S)-1-hydroxy-4-[(R)-hydroxy(phenyl)methyl]-2-methyl-1-phenylheptan-3-one.

Molecular Properties

Compound Name(1R,2S,4S)-1-hydroxy-4-[(R)-hydroxy(phenyl)methyl]-2-methyl-1-phenylheptan-3-one
PubChem CID177426345
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name(1R,2S,4S)-1-hydroxy-4-[(R)-hydroxy(phenyl)methyl]-2-methyl-1-phenylheptan-3-one
SMILESCCC[C@H](C(=O)[C@@H](C)[C@@H](O)c1ccccc1)[C@@H](O)c1ccccc1
InChIInChI=1S/C21H26O3/c1-3-10-18(21(24)17-13-8-5-9-14-17)20(23)15(2)19(22)16-11-6-4-7-12-16/h4-9,11-15,18-19,21-22,24H,3,10H2,1-2H3/t15-,18+,19+,21-/m0/s1
InChIKeyJVQHNPXHSPMIDU-ZRRCRCOKSA-N
XLogP4.08
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(R)-hydroxy(phenyl)methyl]-1-phenylpentan-1-one
CID 14448660
ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10013279
1-phenyl-2-propylpentan-1-ol
CID 82987900
S-ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate
CID 11096246
(1S,2S)-1-hydroxy-2-methyl-1-phenylnonan-3-one
CID 102384202
ethyl (2R,3R,4R,5S)-3,5-dihydroxy-2,4-dimethyl-5-phenylpentanoate
CID 101157464
(1R,2R)-1,2-diphenylpentan-1-ol
CID 102474717
ethyl 2-[hydroxy(phenyl)methyl]octanoate
CID 101333316
2-[(1-hydroxy-1-phenylpropan-2-yl)amino]pentanoic acid
CID 82312104
3-[hydroxy(phenyl)methyl]-5-iodopentan-2-one
CID 14007047
(3R)-3-[(S)-hydroxy-(4-methylphenyl)methyl]hexan-2-one
CID 101235346
(4S)-4-[(R)-hydroxy(phenyl)methyl]-2-methylhept-6-en-3-one
CID 101163130

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-1-hydroxy-4-[(R)-hydroxy(phenyl)methyl]-2-methyl-1-phenylheptan-3-one?
The IUPAC name of (1R,2S,4S)-1-hydroxy-4-[(R)-hydroxy(phenyl)methyl]-2-methyl-1-phenylheptan-3-one (CID 177426345) is (1R,2S,4S)-1-hydroxy-4-[(R)-hydroxy(phenyl)methyl]-2-methyl-1-phenylheptan-3-one.
What is the SMILES notation for (1R,2S,4S)-1-hydroxy-4-[(R)-hydroxy(phenyl)methyl]-2-methyl-1-phenylheptan-3-one?
The canonical SMILES for (1R,2S,4S)-1-hydroxy-4-[(R)-hydroxy(phenyl)methyl]-2-methyl-1-phenylheptan-3-one is CCC[C@H](C(=O)[C@@H](C)[C@@H](O)c1ccccc1)[C@@H](O)c1ccccc1.
What is the InChIKey of (1R,2S,4S)-1-hydroxy-4-[(R)-hydroxy(phenyl)methyl]-2-methyl-1-phenylheptan-3-one?
The InChIKey is JVQHNPXHSPMIDU-ZRRCRCOKSA-N. The full InChI is InChI=1S/C21H26O3/c1-3-10-18(21(24)17-13-8-5-9-14-17)20(23)15(2)19(22)16-11-6-4-7-12-16/h4-9,11-15,18-19,21-22,24H,3,10H2,1-2H3/t15-,18+,19+,21-/m0/s1.
What are the key properties of (1R,2S,4S)-1-hydroxy-4-[(R)-hydroxy(phenyl)methyl]-2-methyl-1-phenylheptan-3-one?
(1R,2S,4S)-1-hydroxy-4-[(R)-hydroxy(phenyl)methyl]-2-methyl-1-phenylheptan-3-one has a molecular weight of 326.44 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-1-hydroxy-4-[(R)-hydroxy(phenyl)methyl]-2-methyl-1-phenylheptan-3-one is sourced from PubChem (CID 177426345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).