(3S,4R,5R)-3-benzyl-4,5,6-trihydroxy-1-phenyl-3-phenylmethoxyhexan-2-one

C26H28O5 — CID 67076522

IUPAC(3S,4R,5R)-3-benzyl-4,5,6-trihydroxy-1-phenyl-3-phenylmethoxyhexan-2-one
SMILESO=C(Cc1ccccc1)[C@@](Cc1ccccc1)(OCc1ccccc1)[C@H](O)[C@H](O)CO
InChIInChI=1S/C26H28O5/c27-18-23(28)25(30)26(17-21-12-6-2-7-13-21,31-19-22-14-8-3-9-15-22)24(29)16-20-10-4-1-5-11-20/h1-15,23,25,27-28,30H,16-19H2/t23-,25-,26-/m1/s1
InChIKeyMHOGRWSLOMLJLD-LGPLSSKUSA-N
MW420.50 g/mol
LogP2.71
Rot. Bonds11

About (3S,4R,5R)-3-benzyl-4,5,6-trihydroxy-1-phenyl-3-phenylmethoxyhexan-2-one

(3S,4R,5R)-3-benzyl-4,5,6-trihydroxy-1-phenyl-3-phenylmethoxyhexan-2-one (PubChem CID 67076522) has the molecular formula C26H28O5 and a molecular weight of 420.50 g/mol. Its IUPAC name is (3S,4R,5R)-3-benzyl-4,5,6-trihydroxy-1-phenyl-3-phenylmethoxyhexan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-3-benzyl-4,5,6-trihydroxy-1-phenyl-3-phenylmethoxyhexan-2-one
PubChem CID67076522
Molecular FormulaC26H28O5
Molecular Weight420.50 g/mol
Exact Mass420.19
IUPAC Name(3S,4R,5R)-3-benzyl-4,5,6-trihydroxy-1-phenyl-3-phenylmethoxyhexan-2-one
SMILESO=C(Cc1ccccc1)[C@@](Cc1ccccc1)(OCc1ccccc1)[C@H](O)[C@H](O)CO
InChIInChI=1S/C26H28O5/c27-18-23(28)25(30)26(17-21-12-6-2-7-13-21,31-19-22-14-8-3-9-15-22)24(29)16-20-10-4-1-5-11-20/h1-15,23,25,27-28,30H,16-19H2/t23-,25-,26-/m1/s1
InChIKeyMHOGRWSLOMLJLD-LGPLSSKUSA-N
XLogP2.71
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4S,5R,6R)-3,4-dibenzyl-4,5,6,7-tetrahydroxy-1-phenyl-3-phenylmethoxyheptan-2-one;hydrobromide
CID 66631395
(2R)-2-benzyl-1-(furan-2-yl)-3,4,5-trihydroxy-2-methylperoxypentan-1-one
CID 174566451
2,3,4-trihydroxy-N-phenylmethoxybutanamide
CID 130149986
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] 2-phenylacetate
CID 67583386
(2S,3R,4R,5S)-3,4-bis(phenylmethoxy)hexane-1,2,5,6-tetrol
CID 10893804
(2S,3S)-3-phenylmethoxybutane-1,2,4-triol
CID 10921802
(2R,3S,4R,5R)-2-benzyl-2,3,4,5,6-pentahydroxyhexanamide
CID 149252911
benzyl N-[(2S,4R,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]carbamate
CID 54273519
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
(2R,3R)-3-phenylmethoxybutane-1,2-diol
CID 13119193
benzyl 2-(18F)fluoro-3-hydroxypropanoate
CID 153425046
(2R,3S)-1-phenylmethoxybutane-1,2,3,4-tetrol
CID 69033542

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-3-benzyl-4,5,6-trihydroxy-1-phenyl-3-phenylmethoxyhexan-2-one?
The IUPAC name of (3S,4R,5R)-3-benzyl-4,5,6-trihydroxy-1-phenyl-3-phenylmethoxyhexan-2-one (CID 67076522) is (3S,4R,5R)-3-benzyl-4,5,6-trihydroxy-1-phenyl-3-phenylmethoxyhexan-2-one.
What is the SMILES notation for (3S,4R,5R)-3-benzyl-4,5,6-trihydroxy-1-phenyl-3-phenylmethoxyhexan-2-one?
The canonical SMILES for (3S,4R,5R)-3-benzyl-4,5,6-trihydroxy-1-phenyl-3-phenylmethoxyhexan-2-one is O=C(Cc1ccccc1)[C@@](Cc1ccccc1)(OCc1ccccc1)[C@H](O)[C@H](O)CO.
What is the InChIKey of (3S,4R,5R)-3-benzyl-4,5,6-trihydroxy-1-phenyl-3-phenylmethoxyhexan-2-one?
The InChIKey is MHOGRWSLOMLJLD-LGPLSSKUSA-N. The full InChI is InChI=1S/C26H28O5/c27-18-23(28)25(30)26(17-21-12-6-2-7-13-21,31-19-22-14-8-3-9-15-22)24(29)16-20-10-4-1-5-11-20/h1-15,23,25,27-28,30H,16-19H2/t23-,25-,26-/m1/s1.
What are the key properties of (3S,4R,5R)-3-benzyl-4,5,6-trihydroxy-1-phenyl-3-phenylmethoxyhexan-2-one?
(3S,4R,5R)-3-benzyl-4,5,6-trihydroxy-1-phenyl-3-phenylmethoxyhexan-2-one has a molecular weight of 420.50 g/mol, XLogP of 2.71, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-3-benzyl-4,5,6-trihydroxy-1-phenyl-3-phenylmethoxyhexan-2-one is sourced from PubChem (CID 67076522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).