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

C19H26O12 — CID 57192938

IUPACphenyl-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[hydroxy-[(2S,3S,4S,5S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]oxan-3-yl]methanone
SMILESO=C(c1ccccc1)[C@]1(O)[C@H](C(O)[C@H]2O[C@@](O)(CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H26O12/c20-6-9-10(22)16(27)19(29,14(25)8-4-2-1-3-5-8)17(30-9)12(24)13-11(23)15(26)18(28,7-21)31-13/h1-5,9-13,15-17,20-24,26-29H,6-7H2/t9-,10-,11-,12?,13+,15+,16+,17+,18+,19-/m1/s1
InChIKeyFEYLXNYFLIVZOG-MHYVGVQESA-N
MW446.41 g/mol
LogP-4.76
Rot. Bonds6

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

phenyl-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[hydroxy-[(2S,3S,4S,5S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]oxan-3-yl]methanone (PubChem CID 57192938) has the molecular formula C19H26O12 and a molecular weight of 446.41 g/mol. Its IUPAC name is phenyl-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[hydroxy-[(2S,3S,4S,5S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]oxan-3-yl]methanone.

Molecular Properties

Compound Namephenyl-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[hydroxy-[(2S,3S,4S,5S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]oxan-3-yl]methanone
PubChem CID57192938
Molecular FormulaC19H26O12
Molecular Weight446.41 g/mol
Exact Mass446.14
IUPAC Namephenyl-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[hydroxy-[(2S,3S,4S,5S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]oxan-3-yl]methanone
SMILESO=C(c1ccccc1)[C@]1(O)[C@H](C(O)[C@H]2O[C@@](O)(CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H26O12/c20-6-9-10(22)16(27)19(29,14(25)8-4-2-1-3-5-8)17(30-9)12(24)13-11(23)15(26)18(28,7-21)31-13/h1-5,9-13,15-17,20-24,26-29H,6-7H2/t9-,10-,11-,12?,13+,15+,16+,17+,18+,19-/m1/s1
InChIKeyFEYLXNYFLIVZOG-MHYVGVQESA-N
XLogP-4.76
TPSA217.60 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500446.41
LogP ≤ 5-4.76
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Analyze phenyl-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[hydroxy-[(2S,3S,4S,5S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]oxan-3-yl]methanone with MolForge

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Related Compounds

[(2R,3R,4R,5S)-2-(1,2-dihydroxyethyl)-3,4,5-trihydroxyoxolan-3-yl]-phenylmethanone
CID 174840639
[(3S,4S,5S)-5-[(1S)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolan-2-yl]-phenylmethanone
CID 143025956
phenyl-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methanone
CID 146166302
(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol;(3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol
CID 174522323
(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol;cyclohexane-1,2,3,4,5,6-hexol
CID 67600990
[(2R,3S,4R,5R)-2,3-difluoro-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-phenylmethanone
CID 141214433
(3S,4R,5S)-2-benzyl-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 142629851
(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
CID 70436487
phenyl-[(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-3-phenylmethoxyoxan-2-yl]methanone
CID 151034583
(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol;(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 70152733
[(3R,4R,5S)-2,4-dibenzoyl-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-phenylmethanone
CID 54260233
(4R,5S)-2,6-bis(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 46782101

Frequently Asked Questions

What is the IUPAC name of phenyl-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[hydroxy-[(2S,3S,4S,5S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]oxan-3-yl]methanone?
The IUPAC name of phenyl-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[hydroxy-[(2S,3S,4S,5S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]oxan-3-yl]methanone (CID 57192938) is phenyl-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[hydroxy-[(2S,3S,4S,5S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]oxan-3-yl]methanone.
What is the SMILES notation for phenyl-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[hydroxy-[(2S,3S,4S,5S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]oxan-3-yl]methanone?
The canonical SMILES for phenyl-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[hydroxy-[(2S,3S,4S,5S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]oxan-3-yl]methanone is O=C(c1ccccc1)[C@]1(O)[C@H](C(O)[C@H]2O[C@@](O)(CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of phenyl-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[hydroxy-[(2S,3S,4S,5S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]oxan-3-yl]methanone?
The InChIKey is FEYLXNYFLIVZOG-MHYVGVQESA-N. The full InChI is InChI=1S/C19H26O12/c20-6-9-10(22)16(27)19(29,14(25)8-4-2-1-3-5-8)17(30-9)12(24)13-11(23)15(26)18(28,7-21)31-13/h1-5,9-13,15-17,20-24,26-29H,6-7H2/t9-,10-,11-,12?,13+,15+,16+,17+,18+,19-/m1/s1.
What are the key properties of phenyl-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[hydroxy-[(2S,3S,4S,5S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]oxan-3-yl]methanone?
phenyl-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[hydroxy-[(2S,3S,4S,5S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]oxan-3-yl]methanone has a molecular weight of 446.41 g/mol, XLogP of -4.76, 6 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[hydroxy-[(2S,3S,4S,5S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]oxan-3-yl]methanone is sourced from PubChem (CID 57192938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).