phenyl-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methanone

C13H16O6 — CID 146166302

IUPACphenyl-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methanone
SMILESO=C(c1ccccc1)[C@@H]1OC(CO)[C@@H](O)C(O)C1O
InChIInChI=1S/C13H16O6/c14-6-8-10(16)11(17)12(18)13(19-8)9(15)7-4-2-1-3-5-7/h1-5,8,10-14,16-18H,6H2/t8?,10-,11?,12?,13+/m1/s1
InChIKeyLCTLTUYLCQUORE-BDAFETTDSA-N
MW268.26 g/mol
LogP-1.29
Rot. Bonds3

About phenyl-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methanone

phenyl-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methanone (PubChem CID 146166302) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is phenyl-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methanone.

Molecular Properties

Compound Namephenyl-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methanone
PubChem CID146166302
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Namephenyl-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methanone
SMILESO=C(c1ccccc1)[C@@H]1OC(CO)[C@@H](O)C(O)C1O
InChIInChI=1S/C13H16O6/c14-6-8-10(16)11(17)12(18)13(19-8)9(15)7-4-2-1-3-5-7/h1-5,8,10-14,16-18H,6H2/t8?,10-,11?,12?,13+/m1/s1
InChIKeyLCTLTUYLCQUORE-BDAFETTDSA-N
XLogP-1.29
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 5-1.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]-phenylmethanone
CID 101254811
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-(3,4,5-trihydroxyphenyl)methanone
CID 123623625
N-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide
CID 101008642
(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid
CID 175420353
[(2S,3R)-3-ethyloxiran-2-yl]-phenylmethanone
CID 10866861
[(3S,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate
CID 175960812
[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate
CID 90897756
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate;dihydrochloride
CID 174926866
3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid
CID 123618289
[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] benzoate
CID 4129755
1-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone
CID 91101493
1-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone
CID 91412699

Frequently Asked Questions

What is the IUPAC name of phenyl-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methanone?
The IUPAC name of phenyl-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methanone (CID 146166302) is phenyl-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methanone.
What is the SMILES notation for phenyl-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methanone?
The canonical SMILES for phenyl-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methanone is O=C(c1ccccc1)[C@@H]1OC(CO)[C@@H](O)C(O)C1O.
What is the InChIKey of phenyl-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methanone?
The InChIKey is LCTLTUYLCQUORE-BDAFETTDSA-N. The full InChI is InChI=1S/C13H16O6/c14-6-8-10(16)11(17)12(18)13(19-8)9(15)7-4-2-1-3-5-7/h1-5,8,10-14,16-18H,6H2/t8?,10-,11?,12?,13+/m1/s1.
What are the key properties of phenyl-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methanone?
phenyl-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methanone has a molecular weight of 268.26 g/mol, XLogP of -1.29, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methanone is sourced from PubChem (CID 146166302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).