methane;(2S,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanal

C7H16O6 — CID 175873385

IUPACmethane;(2S,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanal
SMILESC.O=C[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO
InChIInChI=1S/C6H12O6.CH4/c7-1-3(9)5(11)6(12)4(10)2-8;/h1,3-6,8-12H,2H2;1H4/t3-,4+,5+,6+;/m1./s1
InChIKeyOPVJPIBTMWSWAF-QGROCUHESA-N
MW196.20 g/mol
LogP-2.74
Rot. Bonds5

About methane;(2S,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanal

methane;(2S,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanal (PubChem CID 175873385) has the molecular formula C7H16O6 and a molecular weight of 196.20 g/mol. Its IUPAC name is methane;(2S,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanal.

Molecular Properties

Compound Namemethane;(2S,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanal
PubChem CID175873385
Molecular FormulaC7H16O6
Molecular Weight196.20 g/mol
Exact Mass196.09
IUPAC Namemethane;(2S,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanal
SMILESC.O=C[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO
InChIInChI=1S/C6H12O6.CH4/c7-1-3(9)5(11)6(12)4(10)2-8;/h1,3-6,8-12H,2H2;1H4/t3-,4+,5+,6+;/m1./s1
InChIKeyOPVJPIBTMWSWAF-QGROCUHESA-N
XLogP-2.74
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 5-2.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87227969
(2S)-2,3,4,5,6-pentahydroxyhexanal
CID 89242343
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87772987
(3R,4R)-2,3,4,5,6-pentahydroxyhexanal
CID 130245293
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 3037556
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 86597567
2,3,4,5,6-pentahydroxyhexanal;hydrobromide
CID 174381497
azane;(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 173336808
2,3,4,5,6-pentahydroxyhexanal;trihydrate
CID 174605740
(2R,3S,4S,5R,6R,7R,8R)-2,3,4,5,6,7,8,9-octahydroxynonanal
CID 87088979
CID 89396739
CID 89396739
2,3,4,5,6-pentahydroxyhexanal;silver
CID 174703669

Frequently Asked Questions

What is the IUPAC name of methane;(2S,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanal?
The IUPAC name of methane;(2S,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanal (CID 175873385) is methane;(2S,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanal.
What is the SMILES notation for methane;(2S,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanal?
The canonical SMILES for methane;(2S,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanal is C.O=C[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.
What is the InChIKey of methane;(2S,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanal?
The InChIKey is OPVJPIBTMWSWAF-QGROCUHESA-N. The full InChI is InChI=1S/C6H12O6.CH4/c7-1-3(9)5(11)6(12)4(10)2-8;/h1,3-6,8-12H,2H2;1H4/t3-,4+,5+,6+;/m1./s1.
What are the key properties of methane;(2S,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanal?
methane;(2S,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanal has a molecular weight of 196.20 g/mol, XLogP of -2.74, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methane;(2S,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanal is sourced from PubChem (CID 175873385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).