(2R,3R,4S,5S)-2,4,6-trihydroxy-3-methoxy-5-sulfanylhexanal

C7H14O5S — CID 87370458

IUPAC(2R,3R,4S,5S)-2,4,6-trihydroxy-3-methoxy-5-sulfanylhexanal
SMILESCO[C@@H]([C@H](O)[C@@H](S)CO)[C@@H](O)C=O
InChIInChI=1S/C7H14O5S/c1-12-7(4(10)2-8)6(11)5(13)3-9/h2,4-7,9-11,13H,3H2,1H3/t4-,5-,6+,7+/m0/s1
InChIKeyPDXDXNBFRUYLRA-VWDOSNQTSA-N
MW210.25 g/mol
LogP-1.79
Rot. Bonds6

About (2R,3R,4S,5S)-2,4,6-trihydroxy-3-methoxy-5-sulfanylhexanal

(2R,3R,4S,5S)-2,4,6-trihydroxy-3-methoxy-5-sulfanylhexanal (PubChem CID 87370458) has the molecular formula C7H14O5S and a molecular weight of 210.25 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2,4,6-trihydroxy-3-methoxy-5-sulfanylhexanal.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2,4,6-trihydroxy-3-methoxy-5-sulfanylhexanal
PubChem CID87370458
Molecular FormulaC7H14O5S
Molecular Weight210.25 g/mol
Exact Mass210.06
IUPAC Name(2R,3R,4S,5S)-2,4,6-trihydroxy-3-methoxy-5-sulfanylhexanal
SMILESCO[C@@H]([C@H](O)[C@@H](S)CO)[C@@H](O)C=O
InChIInChI=1S/C7H14O5S/c1-12-7(4(10)2-8)6(11)5(13)3-9/h2,4-7,9-11,13H,3H2,1H3/t4-,5-,6+,7+/m0/s1
InChIKeyPDXDXNBFRUYLRA-VWDOSNQTSA-N
XLogP-1.79
TPSA86.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 5-1.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R,3R,4S,5S)-2,4,6-trihydroxy-3-methoxy-5-sulfanylhexanal with MolForge

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Related Compounds

(2R,3S,4R)-3,5-dihydroxy-2-methoxy-4-sulfanylpentanal
CID 138609322
(2R,3S,4R)-2,4,5-trihydroxy-3-methoxypentanal
CID 21126151
(2R,3R,4R)-2,4,6-trihydroxy-3-methoxyhexanal
CID 131850529
2,4,5,6-tetrahydroxy-3-methoxyheptanal
CID 175587172
(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-propan-2-yloxyhexanal
CID 135149067
2,5-dihydroxy-3,4,6-trimethoxyhexanal
CID 18533991
3,5,6-trihydroxy-2,4-dimethoxyhexanal
CID 14259031
(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2-methylpropan-2-yl)oxy]hexanal
CID 118394063
2,4,5,6-tetrahydroxy-3-sulfanylhexanal
CID 174843203
(2,4,5,6-tetrahydroxy-1-oxohexan-3-yl) methanesulfonate
CID 146158842
ethanethiol;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 87528291
(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 5311110

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2,4,6-trihydroxy-3-methoxy-5-sulfanylhexanal?
The IUPAC name of (2R,3R,4S,5S)-2,4,6-trihydroxy-3-methoxy-5-sulfanylhexanal (CID 87370458) is (2R,3R,4S,5S)-2,4,6-trihydroxy-3-methoxy-5-sulfanylhexanal.
What is the SMILES notation for (2R,3R,4S,5S)-2,4,6-trihydroxy-3-methoxy-5-sulfanylhexanal?
The canonical SMILES for (2R,3R,4S,5S)-2,4,6-trihydroxy-3-methoxy-5-sulfanylhexanal is CO[C@@H]([C@H](O)[C@@H](S)CO)[C@@H](O)C=O.
What is the InChIKey of (2R,3R,4S,5S)-2,4,6-trihydroxy-3-methoxy-5-sulfanylhexanal?
The InChIKey is PDXDXNBFRUYLRA-VWDOSNQTSA-N. The full InChI is InChI=1S/C7H14O5S/c1-12-7(4(10)2-8)6(11)5(13)3-9/h2,4-7,9-11,13H,3H2,1H3/t4-,5-,6+,7+/m0/s1.
What are the key properties of (2R,3R,4S,5S)-2,4,6-trihydroxy-3-methoxy-5-sulfanylhexanal?
(2R,3R,4S,5S)-2,4,6-trihydroxy-3-methoxy-5-sulfanylhexanal has a molecular weight of 210.25 g/mol, XLogP of -1.79, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2,4,6-trihydroxy-3-methoxy-5-sulfanylhexanal is sourced from PubChem (CID 87370458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).