2-hydroxybenzaldehyde;(3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

C13H18O8 — CID 88523924

IUPAC2-hydroxybenzaldehyde;(3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILESO=Cc1ccccc1O.OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C7H6O2.C6H12O6/c8-5-6-3-1-2-4-7(6)9;7-1-2-3(8)4(9)5(10)6(11)12-2/h1-5,9H;2-11H,1H2/t;2-,3+,4+,5-,6?/m.1/s1
InChIKeyCESGMUCYWBHFAD-XSJVDAFBSA-N
MW302.28 g/mol
LogP-2.02
Rot. Bonds2

About 2-hydroxybenzaldehyde;(3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

2-hydroxybenzaldehyde;(3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (PubChem CID 88523924) has the molecular formula C13H18O8 and a molecular weight of 302.28 g/mol. Its IUPAC name is 2-hydroxybenzaldehyde;(3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name2-hydroxybenzaldehyde;(3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
PubChem CID88523924
Molecular FormulaC13H18O8
Molecular Weight302.28 g/mol
Exact Mass302.10
IUPAC Name2-hydroxybenzaldehyde;(3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILESO=Cc1ccccc1O.OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C7H6O2.C6H12O6/c8-5-6-3-1-2-4-7(6)9;7-1-2-3(8)4(9)5(10)6(11)12-2/h1-5,9H;2-11H,1H2/t;2-,3+,4+,5-,6?/m.1/s1
InChIKeyCESGMUCYWBHFAD-XSJVDAFBSA-N
XLogP-2.02
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.28
LogP ≤ 5-2.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

benzene-1,2-diol;(2R,3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 118064590
(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;naphthalene
CID 68554455
1,1'-biphenyl;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 158276148
copper;ethane-1,2-diamine;2-hydroxybenzaldehyde
CID 175387187
(5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 59445439
(2S,3S,4R,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 6971007
(3R,4S,5S,6R)-6-((15O)oxidanylmethyl)oxane-2,3,4,5-tetrol
CID 11492034
(2S,3S,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 125309563
(2R,3R,4S,5R,6R)-6-(hydroxy(113C)methyl)oxane-2,3,4,5-tetrol
CID 11344362
(2S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 156615593
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(2-hydroxyphenyl)prop-2-enoate
CID 40626559
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-(2-hydroxyphenyl)methylideneamino]oxyoxane-3,4,5-triol
CID 177418519

Frequently Asked Questions

What is the IUPAC name of 2-hydroxybenzaldehyde;(3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The IUPAC name of 2-hydroxybenzaldehyde;(3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (CID 88523924) is 2-hydroxybenzaldehyde;(3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.
What is the SMILES notation for 2-hydroxybenzaldehyde;(3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The canonical SMILES for 2-hydroxybenzaldehyde;(3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is O=Cc1ccccc1O.OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of 2-hydroxybenzaldehyde;(3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The InChIKey is CESGMUCYWBHFAD-XSJVDAFBSA-N. The full InChI is InChI=1S/C7H6O2.C6H12O6/c8-5-6-3-1-2-4-7(6)9;7-1-2-3(8)4(9)5(10)6(11)12-2/h1-5,9H;2-11H,1H2/t;2-,3+,4+,5-,6?/m.1/s1.
What are the key properties of 2-hydroxybenzaldehyde;(3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
2-hydroxybenzaldehyde;(3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol has a molecular weight of 302.28 g/mol, XLogP of -2.02, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybenzaldehyde;(3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is sourced from PubChem (CID 88523924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).