6-formyl-3,4,5-trihydroxyoxan-2-olate

C6H9O6- — CID 23360996

IUPAC6-formyl-3,4,5-trihydroxyoxan-2-olate
SMILESO=CC1OC([O-])C(O)C(O)C1O
InChIInChI=1S/C6H9O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h1-6,8-10H/q-1
InChIKeyWTQMIMZVLQZNNZ-UHFFFAOYSA-N
MW177.13 g/mol
LogP-3.65
Rot. Bonds1

About 6-formyl-3,4,5-trihydroxyoxan-2-olate

6-formyl-3,4,5-trihydroxyoxan-2-olate (PubChem CID 23360996) has the molecular formula C6H9O6- and a molecular weight of 177.13 g/mol. Its IUPAC name is 6-formyl-3,4,5-trihydroxyoxan-2-olate.

Molecular Properties

Compound Name6-formyl-3,4,5-trihydroxyoxan-2-olate
PubChem CID23360996
Molecular FormulaC6H9O6-
Molecular Weight177.13 g/mol
Exact Mass177.04
IUPAC Name6-formyl-3,4,5-trihydroxyoxan-2-olate
SMILESO=CC1OC([O-])C(O)C(O)C1O
InChIInChI=1S/C6H9O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h1-6,8-10H/q-1
InChIKeyWTQMIMZVLQZNNZ-UHFFFAOYSA-N
XLogP-3.65
TPSA110.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.13
LogP ≤ 5-3.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbaldehyde
CID 130946810
(2S,3R,4R,5R)-3,4-dihydroxy-5-(2-hydroxyethyl)oxolane-2-carbaldehyde
CID 101027471
(3R,4R,5S,6R)-6-fluoro-3,4,5-trihydroxyoxan-2-olate
CID 5289591
(2S,3S,4S,5R,6S)-6-fluoro-3,4,5-trihydroxyoxan-2-olate
CID 46936721
4-amino-3,5,6-trihydroxyoxane-2-carbaldehyde
CID 126510613
(2S,3S,4R,5R)-3,4,5-trihydroxyoxane-2-carbaldehyde
CID 165359373
sodium (3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-olate
CID 67553377
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxane-2-carbaldehyde
CID 126705387
(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxane-2-carbaldehyde
CID 10849475
6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-3,4,5-trihydroxyoxane-2-carbaldehyde
CID 137158294
3,5-dihydroxy-4-(methylamino)oxolane-2-carbaldehyde;4,5-dihydroxy-3-(methylamino)oxolane-2-carbaldehyde;3,4,6-trihydroxy-5-(methylamino)oxane-2-carbaldehyde;3,5,6-trihydroxy-4-(methylamino)oxane-2-carbaldehyde;4,5,6-trihydroxy-3-(methylamino)oxane-2-carbaldehyde
CID 167712723
(3S,6R)-4-butoxy-3,5,6-trihydroxyoxane-2-carbaldehyde
CID 88954386

Frequently Asked Questions

What is the IUPAC name of 6-formyl-3,4,5-trihydroxyoxan-2-olate?
The IUPAC name of 6-formyl-3,4,5-trihydroxyoxan-2-olate (CID 23360996) is 6-formyl-3,4,5-trihydroxyoxan-2-olate.
What is the SMILES notation for 6-formyl-3,4,5-trihydroxyoxan-2-olate?
The canonical SMILES for 6-formyl-3,4,5-trihydroxyoxan-2-olate is O=CC1OC([O-])C(O)C(O)C1O.
What is the InChIKey of 6-formyl-3,4,5-trihydroxyoxan-2-olate?
The InChIKey is WTQMIMZVLQZNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h1-6,8-10H/q-1.
What are the key properties of 6-formyl-3,4,5-trihydroxyoxan-2-olate?
6-formyl-3,4,5-trihydroxyoxan-2-olate has a molecular weight of 177.13 g/mol, XLogP of -3.65, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-formyl-3,4,5-trihydroxyoxan-2-olate is sourced from PubChem (CID 23360996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).