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

C20H26O10 — CID 86731941

IUPAC(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethynyl]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](c2ccc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H26O10/c21-7-12-15(24)17(26)14(23)11(29-12)6-3-9-1-4-10(5-2-9)20-19(28)18(27)16(25)13(8-22)30-20/h1-2,4-5,11-28H,7-8H2/t11-,12-,13-,14-,15-,16-,17-,18+,19+,20-/m1/s1
InChIKeyNLLDRJCIIRTMNC-VRHNAMOPSA-N
MW426.42 g/mol
LogP-3.60
Rot. Bonds3

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

(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethynyl]oxane-3,4,5-triol (PubChem CID 86731941) has the molecular formula C20H26O10 and a molecular weight of 426.42 g/mol. Its IUPAC name is (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethynyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethynyl]oxane-3,4,5-triol
PubChem CID86731941
Molecular FormulaC20H26O10
Molecular Weight426.42 g/mol
Exact Mass426.15
IUPAC Name(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethynyl]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](c2ccc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H26O10/c21-7-12-15(24)17(26)14(23)11(29-12)6-3-9-1-4-10(5-2-9)20-19(28)18(27)16(25)13(8-22)30-20/h1-2,4-5,11-28H,7-8H2/t11-,12-,13-,14-,15-,16-,17-,18+,19+,20-/m1/s1
InChIKeyNLLDRJCIIRTMNC-VRHNAMOPSA-N
XLogP-3.60
TPSA180.30 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.42
LogP ≤ 5-3.60
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethynyl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethynyl]oxane-3,4,5-triol (CID 86731941) is (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethynyl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethynyl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethynyl]oxane-3,4,5-triol is OC[C@H]1O[C@H](c2ccc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethynyl]oxane-3,4,5-triol?
The InChIKey is NLLDRJCIIRTMNC-VRHNAMOPSA-N. The full InChI is InChI=1S/C20H26O10/c21-7-12-15(24)17(26)14(23)11(29-12)6-3-9-1-4-10(5-2-9)20-19(28)18(27)16(25)13(8-22)30-20/h1-2,4-5,11-28H,7-8H2/t11-,12-,13-,14-,15-,16-,17-,18+,19+,20-/m1/s1.
What are the key properties of (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethynyl]oxane-3,4,5-triol?
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethynyl]oxane-3,4,5-triol has a molecular weight of 426.42 g/mol, XLogP of -3.60, 3 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethynyl]oxane-3,4,5-triol is sourced from PubChem (CID 86731941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).