2,3,4,5,6-pentahydroxy-2-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoic acid

C12H22O13 — CID 141474922

IUPAC2,3,4,5,6-pentahydroxy-2-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoic acid
SMILESO=C(O)C(O)(C(O)C(O)C(O)CO)C1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H22O13/c13-1-3(15)5(16)8(19)11(23,10(21)22)12(24)9(20)7(18)6(17)4(2-14)25-12/h3-9,13-20,23-24H,1-2H2,(H,21,22)/t3?,4-,5?,6-,7+,8?,9-,11?,12?/m1/s1
InChIKeyRPWMBOWMASNITL-WOZKSKRCSA-N
MW374.30 g/mol
LogP-6.96
Rot. Bonds7

About 2,3,4,5,6-pentahydroxy-2-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoic acid

2,3,4,5,6-pentahydroxy-2-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoic acid (PubChem CID 141474922) has the molecular formula C12H22O13 and a molecular weight of 374.30 g/mol. Its IUPAC name is 2,3,4,5,6-pentahydroxy-2-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoic acid.

Molecular Properties

Compound Name2,3,4,5,6-pentahydroxy-2-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoic acid
PubChem CID141474922
Molecular FormulaC12H22O13
Molecular Weight374.30 g/mol
Exact Mass374.11
IUPAC Name2,3,4,5,6-pentahydroxy-2-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoic acid
SMILESO=C(O)C(O)(C(O)C(O)C(O)CO)C1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H22O13/c13-1-3(15)5(16)8(19)11(23,10(21)22)12(24)9(20)7(18)6(17)4(2-14)25-12/h3-9,13-20,23-24H,1-2H2,(H,21,22)/t3?,4-,5?,6-,7+,8?,9-,11?,12?/m1/s1
InChIKeyRPWMBOWMASNITL-WOZKSKRCSA-N
XLogP-6.96
TPSA248.83 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500374.30
LogP ≤ 5-6.96
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1012

Analyze 2,3,4,5,6-pentahydroxy-2-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentahydroxy-2-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoic acid?
The IUPAC name of 2,3,4,5,6-pentahydroxy-2-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoic acid (CID 141474922) is 2,3,4,5,6-pentahydroxy-2-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoic acid.
What is the SMILES notation for 2,3,4,5,6-pentahydroxy-2-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoic acid?
The canonical SMILES for 2,3,4,5,6-pentahydroxy-2-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoic acid is O=C(O)C(O)(C(O)C(O)C(O)CO)C1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 2,3,4,5,6-pentahydroxy-2-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoic acid?
The InChIKey is RPWMBOWMASNITL-WOZKSKRCSA-N. The full InChI is InChI=1S/C12H22O13/c13-1-3(15)5(16)8(19)11(23,10(21)22)12(24)9(20)7(18)6(17)4(2-14)25-12/h3-9,13-20,23-24H,1-2H2,(H,21,22)/t3?,4-,5?,6-,7+,8?,9-,11?,12?/m1/s1.
What are the key properties of 2,3,4,5,6-pentahydroxy-2-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoic acid?
2,3,4,5,6-pentahydroxy-2-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoic acid has a molecular weight of 374.30 g/mol, XLogP of -6.96, 7 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentahydroxy-2-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoic acid is sourced from PubChem (CID 141474922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).