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

C13H18O7 — CID 88742811

IUPACbenzaldehyde;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
SMILESO=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=Cc1ccccc1
InChIInChI=1S/C7H6O.C6H12O6/c8-6-7-4-2-1-3-5-7;7-1-3(9)5(11)6(12)4(10)2-8/h1-6H;1,3-6,8-12H,2H2/t;3-,4+,5+,6+/m.0/s1
InChIKeyZBQMPOWWQYVKGZ-SSPAHAAFSA-N
MW286.28 g/mol
LogP-1.88
Rot. Bonds6

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

benzaldehyde;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal (PubChem CID 88742811) has the molecular formula C13H18O7 and a molecular weight of 286.28 g/mol. Its IUPAC name is benzaldehyde;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal.

Molecular Properties

Compound Namebenzaldehyde;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
PubChem CID88742811
Molecular FormulaC13H18O7
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Namebenzaldehyde;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
SMILESO=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=Cc1ccccc1
InChIInChI=1S/C7H6O.C6H12O6/c8-6-7-4-2-1-3-5-7;7-1-3(9)5(11)6(12)4(10)2-8/h1-6H;1,3-6,8-12H,2H2/t;3-,4+,5+,6+/m.0/s1
InChIKeyZBQMPOWWQYVKGZ-SSPAHAAFSA-N
XLogP-1.88
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 5-1.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;styrene
CID 157337689
benzene;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 161438638
(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
(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
(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
benzoyl benzenecarboperoxoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 160746741
2,3,4,5,6-pentahydroxyhexanal;silver
CID 174703669
CID 89396739
CID 89396739
2,3,4,5,6-pentahydroxyhexanal;hydrobromide
CID 174381497

Frequently Asked Questions

What is the IUPAC name of benzaldehyde;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?
The IUPAC name of benzaldehyde;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal (CID 88742811) is benzaldehyde;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal.
What is the SMILES notation for benzaldehyde;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?
The canonical SMILES for benzaldehyde;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal is O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=Cc1ccccc1.
What is the InChIKey of benzaldehyde;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?
The InChIKey is ZBQMPOWWQYVKGZ-SSPAHAAFSA-N. The full InChI is InChI=1S/C7H6O.C6H12O6/c8-6-7-4-2-1-3-5-7;7-1-3(9)5(11)6(12)4(10)2-8/h1-6H;1,3-6,8-12H,2H2/t;3-,4+,5+,6+/m.0/s1.
What are the key properties of benzaldehyde;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?
benzaldehyde;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal has a molecular weight of 286.28 g/mol, XLogP of -1.88, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzaldehyde;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal is sourced from PubChem (CID 88742811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).