(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-hydroxy-6-methylheptoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C20H38O12 — CID 75411967

IUPAC(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-hydroxy-6-methylheptoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)CCC(O)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H38O12/c1-9(2)3-4-10(23)5-6-29-20-18(16(27)14(25)12(8-22)31-20)32-19-17(28)15(26)13(24)11(7-21)30-19/h9-28H,3-8H2,1-2H3/t10?,11-,12-,13-,14-,15+,16+,17-,18-,19+,20-/m1/s1
InChIKeyOCLJUQSRRLIINU-CBMLQZBESA-N
MW470.51 g/mol
LogP-3.19
Rot. Bonds11

About (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-hydroxy-6-methylheptoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-hydroxy-6-methylheptoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 75411967) has the molecular formula C20H38O12 and a molecular weight of 470.51 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-hydroxy-6-methylheptoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-hydroxy-6-methylheptoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID75411967
Molecular FormulaC20H38O12
Molecular Weight470.51 g/mol
Exact Mass470.24
IUPAC Name(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-hydroxy-6-methylheptoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)CCC(O)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H38O12/c1-9(2)3-4-10(23)5-6-29-20-18(16(27)14(25)12(8-22)31-20)32-19-17(28)15(26)13(24)11(7-21)30-19/h9-28H,3-8H2,1-2H3/t10?,11-,12-,13-,14-,15+,16+,17-,18-,19+,20-/m1/s1
InChIKeyOCLJUQSRRLIINU-CBMLQZBESA-N
XLogP-3.19
TPSA198.76 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500470.51
LogP ≤ 5-3.19
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-hydroxy-6-methylheptoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-hydroxy-6-methylheptoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-hydroxy-6-methylheptoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 75411967) is (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-hydroxy-6-methylheptoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-hydroxy-6-methylheptoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-hydroxy-6-methylheptoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)CCC(O)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-hydroxy-6-methylheptoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is OCLJUQSRRLIINU-CBMLQZBESA-N. The full InChI is InChI=1S/C20H38O12/c1-9(2)3-4-10(23)5-6-29-20-18(16(27)14(25)12(8-22)31-20)32-19-17(28)15(26)13(24)11(7-21)30-19/h9-28H,3-8H2,1-2H3/t10?,11-,12-,13-,14-,15+,16+,17-,18-,19+,20-/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-hydroxy-6-methylheptoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-hydroxy-6-methylheptoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 470.51 g/mol, XLogP of -3.19, 11 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-hydroxy-6-methylheptoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 75411967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).