6-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]hexanoic acid

C12H22O6S — CID 56985329

IUPAC6-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]hexanoic acid
SMILESO=C(O)CCCCC[C@H]1S[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H22O6S/c13-6-8-11(17)12(18)10(16)7(19-8)4-2-1-3-5-9(14)15/h7-8,10-13,16-18H,1-6H2,(H,14,15)/t7-,8+,10+,11-,12-/m1/s1
InChIKeyQAILAKPIHKWBRX-SWSUZQIZSA-N
MW294.37 g/mol
LogP-0.42
Rot. Bonds7

About 6-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]hexanoic acid

6-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]hexanoic acid (PubChem CID 56985329) has the molecular formula C12H22O6S and a molecular weight of 294.37 g/mol. Its IUPAC name is 6-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]hexanoic acid
PubChem CID56985329
Molecular FormulaC12H22O6S
Molecular Weight294.37 g/mol
Exact Mass294.11
IUPAC Name6-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]hexanoic acid
SMILESO=C(O)CCCCC[C@H]1S[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H22O6S/c13-6-8-11(17)12(18)10(16)7(19-8)4-2-1-3-5-9(14)15/h7-8,10-13,16-18H,1-6H2,(H,14,15)/t7-,8+,10+,11-,12-/m1/s1
InChIKeyQAILAKPIHKWBRX-SWSUZQIZSA-N
XLogP-0.42
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 5-0.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Related Compounds

12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]dodecanoic acid
CID 54489044
8-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octanoic acid
CID 67575682
tridecanedioic acid;undecanedioic acid
CID 158333715
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
heptadecanedioic acid
CID 3083765
triacontanedioic acid
CID 5322010
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965
decanedioic acid;icosanedioic acid
CID 161217033
ethane-1,2-diol;heptanedioic acid
CID 130422873

Frequently Asked Questions

What is the IUPAC name of 6-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]hexanoic acid?
The IUPAC name of 6-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]hexanoic acid (CID 56985329) is 6-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]hexanoic acid.
What is the SMILES notation for 6-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]hexanoic acid?
The canonical SMILES for 6-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]hexanoic acid is O=C(O)CCCCC[C@H]1S[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 6-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]hexanoic acid?
The InChIKey is QAILAKPIHKWBRX-SWSUZQIZSA-N. The full InChI is InChI=1S/C12H22O6S/c13-6-8-11(17)12(18)10(16)7(19-8)4-2-1-3-5-9(14)15/h7-8,10-13,16-18H,1-6H2,(H,14,15)/t7-,8+,10+,11-,12-/m1/s1.
What are the key properties of 6-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]hexanoic acid?
6-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]hexanoic acid has a molecular weight of 294.37 g/mol, XLogP of -0.42, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]hexanoic acid is sourced from PubChem (CID 56985329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).