(2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

C14H24O13 — CID 162945773

IUPAC(2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
SMILESO=C(O)[C@]1(O)C[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]([C@H](O)CO)O1
InChIInChI=1S/C14H24O13/c15-2-4(17)11-8(19)5(1-14(24,27-11)13(22)23)25-12-10(21)9(20)7(18)6(3-16)26-12/h4-12,15-21,24H,1-3H2,(H,22,23)/t4-,5-,6-,7-,8-,9+,10+,11-,12+,14+/m1/s1
InChIKeyDUZKJPNVBIBICC-LZUPABFGSA-N
MW400.33 g/mol
LogP-5.55
Rot. Bonds6

About (2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

(2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 162945773) has the molecular formula C14H24O13 and a molecular weight of 400.33 g/mol. Its IUPAC name is (2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
PubChem CID162945773
Molecular FormulaC14H24O13
Molecular Weight400.33 g/mol
Exact Mass400.12
IUPAC Name(2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
SMILESO=C(O)[C@]1(O)C[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]([C@H](O)CO)O1
InChIInChI=1S/C14H24O13/c15-2-4(17)11-8(19)5(1-14(24,27-11)13(22)23)25-12-10(21)9(20)7(18)6(3-16)26-12/h4-12,15-21,24H,1-3H2,(H,22,23)/t4-,5-,6-,7-,8-,9+,10+,11-,12+,14+/m1/s1
InChIKeyDUZKJPNVBIBICC-LZUPABFGSA-N
XLogP-5.55
TPSA226.83 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500400.33
LogP ≤ 5-5.55
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Analyze (2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?
The IUPAC name of (2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (CID 162945773) is (2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is O=C(O)[C@]1(O)C[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]([C@H](O)CO)O1.
What is the InChIKey of (2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?
The InChIKey is DUZKJPNVBIBICC-LZUPABFGSA-N. The full InChI is InChI=1S/C14H24O13/c15-2-4(17)11-8(19)5(1-14(24,27-11)13(22)23)25-12-10(21)9(20)7(18)6(3-16)26-12/h4-12,15-21,24H,1-3H2,(H,22,23)/t4-,5-,6-,7-,8-,9+,10+,11-,12+,14+/m1/s1.
What are the key properties of (2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?
(2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid has a molecular weight of 400.33 g/mol, XLogP of -5.55, 6 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 162945773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).