2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanal

C12H22O10S — CID 78174119

IUPAC2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanal
SMILESO=CC(O)C(O)C(SC1OC(CO)C(O)C(O)C1O)C(O)CO
InChIInChI=1S/C12H22O10S/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2
InChIKeyVMEDEPBFFWJMMG-UHFFFAOYSA-N
MW358.37 g/mol
LogP-4.84
Rot. Bonds8

About 2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanal

2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanal (PubChem CID 78174119) has the molecular formula C12H22O10S and a molecular weight of 358.37 g/mol. Its IUPAC name is 2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanal.

Molecular Properties

Compound Name2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanal
PubChem CID78174119
Molecular FormulaC12H22O10S
Molecular Weight358.37 g/mol
Exact Mass358.09
IUPAC Name2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanal
SMILESO=CC(O)C(O)C(SC1OC(CO)C(O)C(O)C1O)C(O)CO
InChIInChI=1S/C12H22O10S/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2
InChIKeyVMEDEPBFFWJMMG-UHFFFAOYSA-N
XLogP-4.84
TPSA188.14 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500358.37
LogP ≤ 5-4.84
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

4-Thioxylobiose
CID 5492539
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanal
CID 196179
Propan-2-yl 1-thio-beta-D-glucopyranosiduronic acid
CID 11847537
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-propan-2-ylsulfanyloxane-2-carboxylic acid
CID 68942583
methyl (3R,5S,6S)-5-butoxy-6-ethylsulfanyl-3,4-dihydroxyoxane-2-carboxylate
CID 124100665
actinium;methyl (2S,3S,4S,5R,6S)-6-ethylsulfanyl-3,4,5-trihydroxyoxane-2-carboxylate
CID 145850786
actinium;methyl (2S,3S,4S,5R)-6-ethylsulfanyl-3,4,5-trihydroxyoxane-2-carboxylate
CID 145850799
(3R,4S,5S,6R)-6-(hydroxymethyl)thiane-2,3,4,5-tetrol;(2R,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal
CID 159598536
2-[2-oxo-2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyethyl]sulfanylacetic acid
CID 175142856
2-(Carboxymethylsulfanyl)acetic acid;2,3,4,5,6-pentahydroxyhexanal
CID 175142857
6-Ethylsulfanyl-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 13023313
ethyl (2R,3R,4S,5R,6R)-3,6-diacetyloxy-4,5-dihydroxythiane-2-carboxylate
CID 14992195

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanal?
The IUPAC name of 2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanal (CID 78174119) is 2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanal.
What is the SMILES notation for 2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanal?
The canonical SMILES for 2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanal is O=CC(O)C(O)C(SC1OC(CO)C(O)C(O)C1O)C(O)CO.
What is the InChIKey of 2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanal?
The InChIKey is VMEDEPBFFWJMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O10S/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2.
What are the key properties of 2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanal?
2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanal has a molecular weight of 358.37 g/mol, XLogP of -4.84, 8 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanal is sourced from PubChem (CID 78174119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).