3-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid

C12H22O9 — CID 176548546

IUPAC3-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
SMILESCC(CC(O)CC(=O)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H22O9/c1-5(2-6(14)3-8(15)16)20-12-11(19)10(18)9(17)7(4-13)21-12/h5-7,9-14,17-19H,2-4H2,1H3,(H,15,16)/t5?,6?,7-,9-,10+,11-,12-/m1/s1
InChIKeyYBVSVVCNVWXILM-GCSGDLPSSA-N
MW310.30 g/mol
LogP-2.58
Rot. Bonds7

About 3-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid

3-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid (PubChem CID 176548546) has the molecular formula C12H22O9 and a molecular weight of 310.30 g/mol. Its IUPAC name is 3-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid.

Molecular Properties

Compound Name3-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
PubChem CID176548546
Molecular FormulaC12H22O9
Molecular Weight310.30 g/mol
Exact Mass310.13
IUPAC Name3-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
SMILESCC(CC(O)CC(=O)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H22O9/c1-5(2-6(14)3-8(15)16)20-12-11(19)10(18)9(17)7(4-13)21-12/h5-7,9-14,17-19H,2-4H2,1H3,(H,15,16)/t5?,6?,7-,9-,10+,11-,12-/m1/s1
InChIKeyYBVSVVCNVWXILM-GCSGDLPSSA-N
XLogP-2.58
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.30
LogP ≤ 5-2.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 3-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid with MolForge

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Related Compounds

Lactobionic Acid
CID 7314
Kojibiose
CID 164939
Ethyl beta-D-glucuronide
CID 18392195
Lactose, anhydrous
CID 3037558
Palatinose
CID 83686
4-O-methyl-alpha-D-glucuronic acid
CID 445994
Daumone
CID 11471380
Methyl 9-(alpha-D-mannopyranosyloxy)nonanoate
CID 11824292
Kinsenoside
CID 10422896
Kaltostat
CID 6850754
GlyTouCan:G57906LT
CID 181526
Calcium Glubionate
CID 6093269

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid?
The IUPAC name of 3-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid (CID 176548546) is 3-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid.
What is the SMILES notation for 3-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid?
The canonical SMILES for 3-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid is CC(CC(O)CC(=O)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 3-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid?
The InChIKey is YBVSVVCNVWXILM-GCSGDLPSSA-N. The full InChI is InChI=1S/C12H22O9/c1-5(2-6(14)3-8(15)16)20-12-11(19)10(18)9(17)7(4-13)21-12/h5-7,9-14,17-19H,2-4H2,1H3,(H,15,16)/t5?,6?,7-,9-,10+,11-,12-/m1/s1.
What are the key properties of 3-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid?
3-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid has a molecular weight of 310.30 g/mol, XLogP of -2.58, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid is sourced from PubChem (CID 176548546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).