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

C12H22O7S — CID 90672915

IUPAC6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanoic acid
SMILESO=C(O)CCCCCS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H22O7S/c13-6-7-9(16)10(17)11(18)12(19-7)20-5-3-1-2-4-8(14)15/h7,9-13,16-18H,1-6H2,(H,14,15)/t7-,9-,10+,11+,12-/m1/s1
InChIKeyVIAUVUDUWRYOCX-AZOIZPIDSA-N
MW310.37 g/mol
LogP-0.84
Rot. Bonds8

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

6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanoic acid (PubChem CID 90672915) has the molecular formula C12H22O7S and a molecular weight of 310.37 g/mol. Its IUPAC name is 6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanoic acid.

Molecular Properties

Compound Name6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanoic acid
PubChem CID90672915
Molecular FormulaC12H22O7S
Molecular Weight310.37 g/mol
Exact Mass310.11
IUPAC Name6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanoic acid
SMILESO=C(O)CCCCCS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H22O7S/c13-6-7-9(16)10(17)11(18)12(19-7)20-5-3-1-2-4-8(14)15/h7,9-13,16-18H,1-6H2,(H,14,15)/t7-,9-,10+,11+,12-/m1/s1
InChIKeyVIAUVUDUWRYOCX-AZOIZPIDSA-N
XLogP-0.84
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 5-0.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanoic acid?
The IUPAC name of 6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanoic acid (CID 90672915) is 6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanoic acid.
What is the SMILES notation for 6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanoic acid?
The canonical SMILES for 6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanoic acid is O=C(O)CCCCCS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of 6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanoic acid?
The InChIKey is VIAUVUDUWRYOCX-AZOIZPIDSA-N. The full InChI is InChI=1S/C12H22O7S/c13-6-7-9(16)10(17)11(18)12(19-7)20-5-3-1-2-4-8(14)15/h7,9-13,16-18H,1-6H2,(H,14,15)/t7-,9-,10+,11+,12-/m1/s1.
What are the key properties of 6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanoic acid?
6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanoic acid has a molecular weight of 310.37 g/mol, XLogP of -0.84, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanoic acid is sourced from PubChem (CID 90672915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).