(3S,4R,6R)-3,4,5-trihydroxy-6-[[(3S,4R,6R)-3-hydroxy-2-(hydroxymethyl)-6-(methoxymethyl)-5-(2-oxopropyl)oxan-4-yl]methoxy]oxane-2-carboxylate

C18H29O12- — CID 153496935

IUPAC(3S,4R,6R)-3,4,5-trihydroxy-6-[[(3S,4R,6R)-3-hydroxy-2-(hydroxymethyl)-6-(methoxymethyl)-5-(2-oxopropyl)oxan-4-yl]methoxy]oxane-2-carboxylate
SMILESCOC[C@@H]1OC(CO)[C@@H](O)C(CO[C@@H]2OC(C(=O)[O-])[C@@H](O)[C@@H](O)C2O)C1CC(C)=O
InChIInChI=1S/C18H30O12/c1-7(20)3-8-9(12(21)10(4-19)29-11(8)6-27-2)5-28-18-15(24)13(22)14(23)16(30-18)17(25)26/h8-16,18-19,21-24H,3-6H2,1-2H3,(H,25,26)/p-1/t8?,9?,10?,11-,12-,13+,14-,15?,16?,18+/m0/s1
InChIKeyKPTPWDFVZUERPM-UIWJWZEJSA-M
MW437.42 g/mol
LogP-4.46
Rot. Bonds9

About (3S,4R,6R)-3,4,5-trihydroxy-6-[[(3S,4R,6R)-3-hydroxy-2-(hydroxymethyl)-6-(methoxymethyl)-5-(2-oxopropyl)oxan-4-yl]methoxy]oxane-2-carboxylate

(3S,4R,6R)-3,4,5-trihydroxy-6-[[(3S,4R,6R)-3-hydroxy-2-(hydroxymethyl)-6-(methoxymethyl)-5-(2-oxopropyl)oxan-4-yl]methoxy]oxane-2-carboxylate (PubChem CID 153496935) has the molecular formula C18H29O12- and a molecular weight of 437.42 g/mol. Its IUPAC name is (3S,4R,6R)-3,4,5-trihydroxy-6-[[(3S,4R,6R)-3-hydroxy-2-(hydroxymethyl)-6-(methoxymethyl)-5-(2-oxopropyl)oxan-4-yl]methoxy]oxane-2-carboxylate.

Molecular Properties

Compound Name(3S,4R,6R)-3,4,5-trihydroxy-6-[[(3S,4R,6R)-3-hydroxy-2-(hydroxymethyl)-6-(methoxymethyl)-5-(2-oxopropyl)oxan-4-yl]methoxy]oxane-2-carboxylate
PubChem CID153496935
Molecular FormulaC18H29O12-
Molecular Weight437.42 g/mol
Exact Mass437.17
IUPAC Name(3S,4R,6R)-3,4,5-trihydroxy-6-[[(3S,4R,6R)-3-hydroxy-2-(hydroxymethyl)-6-(methoxymethyl)-5-(2-oxopropyl)oxan-4-yl]methoxy]oxane-2-carboxylate
SMILESCOC[C@@H]1OC(CO)[C@@H](O)C(CO[C@@H]2OC(C(=O)[O-])[C@@H](O)[C@@H](O)C2O)C1CC(C)=O
InChIInChI=1S/C18H30O12/c1-7(20)3-8-9(12(21)10(4-19)29-11(8)6-27-2)5-28-18-15(24)13(22)14(23)16(30-18)17(25)26/h8-16,18-19,21-24H,3-6H2,1-2H3,(H,25,26)/p-1/t8?,9?,10?,11-,12-,13+,14-,15?,16?,18+/m0/s1
InChIKeyKPTPWDFVZUERPM-UIWJWZEJSA-M
XLogP-4.46
TPSA195.27 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.42
LogP ≤ 5-4.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze (3S,4R,6R)-3,4,5-trihydroxy-6-[[(3S,4R,6R)-3-hydroxy-2-(hydroxymethyl)-6-(methoxymethyl)-5-(2-oxopropyl)oxan-4-yl]methoxy]oxane-2-carboxylate with MolForge

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Related Compounds

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CID 25162920

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6R)-3,4,5-trihydroxy-6-[[(3S,4R,6R)-3-hydroxy-2-(hydroxymethyl)-6-(methoxymethyl)-5-(2-oxopropyl)oxan-4-yl]methoxy]oxane-2-carboxylate?
The IUPAC name of (3S,4R,6R)-3,4,5-trihydroxy-6-[[(3S,4R,6R)-3-hydroxy-2-(hydroxymethyl)-6-(methoxymethyl)-5-(2-oxopropyl)oxan-4-yl]methoxy]oxane-2-carboxylate (CID 153496935) is (3S,4R,6R)-3,4,5-trihydroxy-6-[[(3S,4R,6R)-3-hydroxy-2-(hydroxymethyl)-6-(methoxymethyl)-5-(2-oxopropyl)oxan-4-yl]methoxy]oxane-2-carboxylate.
What is the SMILES notation for (3S,4R,6R)-3,4,5-trihydroxy-6-[[(3S,4R,6R)-3-hydroxy-2-(hydroxymethyl)-6-(methoxymethyl)-5-(2-oxopropyl)oxan-4-yl]methoxy]oxane-2-carboxylate?
The canonical SMILES for (3S,4R,6R)-3,4,5-trihydroxy-6-[[(3S,4R,6R)-3-hydroxy-2-(hydroxymethyl)-6-(methoxymethyl)-5-(2-oxopropyl)oxan-4-yl]methoxy]oxane-2-carboxylate is COC[C@@H]1OC(CO)[C@@H](O)C(CO[C@@H]2OC(C(=O)[O-])[C@@H](O)[C@@H](O)C2O)C1CC(C)=O.
What is the InChIKey of (3S,4R,6R)-3,4,5-trihydroxy-6-[[(3S,4R,6R)-3-hydroxy-2-(hydroxymethyl)-6-(methoxymethyl)-5-(2-oxopropyl)oxan-4-yl]methoxy]oxane-2-carboxylate?
The InChIKey is KPTPWDFVZUERPM-UIWJWZEJSA-M. The full InChI is InChI=1S/C18H30O12/c1-7(20)3-8-9(12(21)10(4-19)29-11(8)6-27-2)5-28-18-15(24)13(22)14(23)16(30-18)17(25)26/h8-16,18-19,21-24H,3-6H2,1-2H3,(H,25,26)/p-1/t8?,9?,10?,11-,12-,13+,14-,15?,16?,18+/m0/s1.
What are the key properties of (3S,4R,6R)-3,4,5-trihydroxy-6-[[(3S,4R,6R)-3-hydroxy-2-(hydroxymethyl)-6-(methoxymethyl)-5-(2-oxopropyl)oxan-4-yl]methoxy]oxane-2-carboxylate?
(3S,4R,6R)-3,4,5-trihydroxy-6-[[(3S,4R,6R)-3-hydroxy-2-(hydroxymethyl)-6-(methoxymethyl)-5-(2-oxopropyl)oxan-4-yl]methoxy]oxane-2-carboxylate has a molecular weight of 437.42 g/mol, XLogP of -4.46, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6R)-3,4,5-trihydroxy-6-[[(3S,4R,6R)-3-hydroxy-2-(hydroxymethyl)-6-(methoxymethyl)-5-(2-oxopropyl)oxan-4-yl]methoxy]oxane-2-carboxylate is sourced from PubChem (CID 153496935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).