(3S,4R,5R,6S)-1,3,4,5,6-pentahydroxy-6-phenylhexan-2-one

C12H16O6 — CID 11043342

IUPAC(3S,4R,5R,6S)-1,3,4,5,6-pentahydroxy-6-phenylhexan-2-one
SMILESO=C(CO)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)c1ccccc1
InChIInChI=1S/C12H16O6/c13-6-8(14)10(16)12(18)11(17)9(15)7-4-2-1-3-5-7/h1-5,9-13,15-18H,6H2/t9-,10+,11+,12-/m0/s1
InChIKeyHOVUZRROWXFAHI-QCNOEVLYSA-N
MW256.25 g/mol
LogP-1.64
Rot. Bonds6

About (3S,4R,5R,6S)-1,3,4,5,6-pentahydroxy-6-phenylhexan-2-one

(3S,4R,5R,6S)-1,3,4,5,6-pentahydroxy-6-phenylhexan-2-one (PubChem CID 11043342) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is (3S,4R,5R,6S)-1,3,4,5,6-pentahydroxy-6-phenylhexan-2-one.

Molecular Properties

Compound Name(3S,4R,5R,6S)-1,3,4,5,6-pentahydroxy-6-phenylhexan-2-one
PubChem CID11043342
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name(3S,4R,5R,6S)-1,3,4,5,6-pentahydroxy-6-phenylhexan-2-one
SMILESO=C(CO)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)c1ccccc1
InChIInChI=1S/C12H16O6/c13-6-8(14)10(16)12(18)11(17)9(15)7-4-2-1-3-5-7/h1-5,9-13,15-18H,6H2/t9-,10+,11+,12-/m0/s1
InChIKeyHOVUZRROWXFAHI-QCNOEVLYSA-N
XLogP-1.64
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 5-1.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,2S,3S,4S,5S,6R)-1,6-diphenylhexane-1,2,3,4,5,6-hexol
CID 134931219
(2R,3R)-1-phenylbutane-1,2,3,4-tetrol
CID 66722513
1-[4-(1,2-dihydroxy-2-phenylethyl)phenyl]-2-phenylethane-1,2-diol
CID 14066931
benzene;2-phenylethane-1,1,2-triol
CID 174439943
1,2-diphenylethane-1,2-diol
CID 159073808
(3S,4R)-4-(2-bromophenyl)-1,3,4-trihydroxybutan-2-one
CID 11543647
(2S,3R,4S)-2,3,4-trihydroxy-N,N-dimethyl-4-phenylbutanamide
CID 134855963
(3S,4S)-3,4-dihydroxy-4-phenylbutan-2-one
CID 101138777
1,3,4-trihydroxy-4-naphthalen-1-ylbutan-2-one
CID 102281218
1-hydroxy-4-methyl-3-phenylpentan-2-one
CID 46916077
N-(1,4-dihydroxy-3-oxo-1-phenylbutan-2-yl)-4-phenylbenzamide
CID 58343433
(3S,4R,5R)-6-amino-1,3,4,5,6-pentahydroxyhexan-2-one
CID 88743372

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R,6S)-1,3,4,5,6-pentahydroxy-6-phenylhexan-2-one?
The IUPAC name of (3S,4R,5R,6S)-1,3,4,5,6-pentahydroxy-6-phenylhexan-2-one (CID 11043342) is (3S,4R,5R,6S)-1,3,4,5,6-pentahydroxy-6-phenylhexan-2-one.
What is the SMILES notation for (3S,4R,5R,6S)-1,3,4,5,6-pentahydroxy-6-phenylhexan-2-one?
The canonical SMILES for (3S,4R,5R,6S)-1,3,4,5,6-pentahydroxy-6-phenylhexan-2-one is O=C(CO)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)c1ccccc1.
What is the InChIKey of (3S,4R,5R,6S)-1,3,4,5,6-pentahydroxy-6-phenylhexan-2-one?
The InChIKey is HOVUZRROWXFAHI-QCNOEVLYSA-N. The full InChI is InChI=1S/C12H16O6/c13-6-8(14)10(16)12(18)11(17)9(15)7-4-2-1-3-5-7/h1-5,9-13,15-18H,6H2/t9-,10+,11+,12-/m0/s1.
What are the key properties of (3S,4R,5R,6S)-1,3,4,5,6-pentahydroxy-6-phenylhexan-2-one?
(3S,4R,5R,6S)-1,3,4,5,6-pentahydroxy-6-phenylhexan-2-one has a molecular weight of 256.25 g/mol, XLogP of -1.64, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R,6S)-1,3,4,5,6-pentahydroxy-6-phenylhexan-2-one is sourced from PubChem (CID 11043342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).