(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-hydroxy-5-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl]oxane-3,4,5-triol

C20H30O12 — CID 163191585

IUPAC(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-hydroxy-5-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl]oxane-3,4,5-triol
SMILESOC[C@H]1OC(c2cc(CCOC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2O)[C@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H30O12/c21-6-11-13(24)15(26)17(28)19(31-11)9-5-8(1-2-10(9)23)3-4-30-20-18(29)16(27)14(25)12(7-22)32-20/h1-2,5,11-29H,3-4,6-7H2/t11-,12-,13-,14-,15-,16+,17-,18-,19?,20?/m1/s1
InChIKeyKWCFISLXIXIXSZ-MNLUSYLZSA-N
MW462.45 g/mol
LogP-3.73
Rot. Bonds7

About (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-hydroxy-5-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl]oxane-3,4,5-triol

(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-hydroxy-5-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl]oxane-3,4,5-triol (PubChem CID 163191585) has the molecular formula C20H30O12 and a molecular weight of 462.45 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-hydroxy-5-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-hydroxy-5-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl]oxane-3,4,5-triol
PubChem CID163191585
Molecular FormulaC20H30O12
Molecular Weight462.45 g/mol
Exact Mass462.17
IUPAC Name(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-hydroxy-5-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl]oxane-3,4,5-triol
SMILESOC[C@H]1OC(c2cc(CCOC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2O)[C@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H30O12/c21-6-11-13(24)15(26)17(28)19(31-11)9-5-8(1-2-10(9)23)3-4-30-20-18(29)16(27)14(25)12(7-22)32-20/h1-2,5,11-29H,3-4,6-7H2/t11-,12-,13-,14-,15-,16+,17-,18-,19?,20?/m1/s1
InChIKeyKWCFISLXIXIXSZ-MNLUSYLZSA-N
XLogP-3.73
TPSA209.76 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500462.45
LogP ≤ 5-3.73
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Analyze (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-hydroxy-5-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl]oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-hydroxy-5-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-hydroxy-5-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl]oxane-3,4,5-triol (CID 163191585) is (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-hydroxy-5-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-hydroxy-5-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-hydroxy-5-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl]oxane-3,4,5-triol is OC[C@H]1OC(c2cc(CCOC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2O)[C@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-hydroxy-5-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl]oxane-3,4,5-triol?
The InChIKey is KWCFISLXIXIXSZ-MNLUSYLZSA-N. The full InChI is InChI=1S/C20H30O12/c21-6-11-13(24)15(26)17(28)19(31-11)9-5-8(1-2-10(9)23)3-4-30-20-18(29)16(27)14(25)12(7-22)32-20/h1-2,5,11-29H,3-4,6-7H2/t11-,12-,13-,14-,15-,16+,17-,18-,19?,20?/m1/s1.
What are the key properties of (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-hydroxy-5-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl]oxane-3,4,5-triol?
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-hydroxy-5-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl]oxane-3,4,5-triol has a molecular weight of 462.45 g/mol, XLogP of -3.73, 7 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-hydroxy-5-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl]oxane-3,4,5-triol is sourced from PubChem (CID 163191585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).