(3S,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxane-4-carbaldehyde

C7H12O6 — CID 170416081

IUPAC(3S,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxane-4-carbaldehyde
SMILESO=C[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@H]1O
InChIInChI=1S/C7H12O6/c8-1-3-5(10)4(2-9)13-7(12)6(3)11/h1,3-7,9-12H,2H2/t3-,4+,5-,6-,7?/m0/s1
InChIKeyQQMVYIJICUTNOX-QDLFHSFASA-N
MW192.17 g/mol
LogP-2.77
Rot. Bonds2

About (3S,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxane-4-carbaldehyde

(3S,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxane-4-carbaldehyde (PubChem CID 170416081) has the molecular formula C7H12O6 and a molecular weight of 192.17 g/mol. Its IUPAC name is (3S,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxane-4-carbaldehyde.

Molecular Properties

Compound Name(3S,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxane-4-carbaldehyde
PubChem CID170416081
Molecular FormulaC7H12O6
Molecular Weight192.17 g/mol
Exact Mass192.06
IUPAC Name(3S,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxane-4-carbaldehyde
SMILESO=C[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@H]1O
InChIInChI=1S/C7H12O6/c8-1-3-5(10)4(2-9)13-7(12)6(3)11/h1,3-7,9-12H,2H2/t3-,4+,5-,6-,7?/m0/s1
InChIKeyQQMVYIJICUTNOX-QDLFHSFASA-N
XLogP-2.77
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 5-2.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-(hydroxymethyl)oxetane-2,3-diol
CID 130341188
(3R)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 67790855
(2S,3S,5S)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 89313516
(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbaldehyde
CID 130946810
(3S,4S,5R)-4-hydroxy-2-(hydroxymethyl)-5-methyloxolane-3-carbaldehyde
CID 126723392
(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
(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
formaldehyde;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 20591630

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxane-4-carbaldehyde?
The IUPAC name of (3S,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxane-4-carbaldehyde (CID 170416081) is (3S,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxane-4-carbaldehyde.
What is the SMILES notation for (3S,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxane-4-carbaldehyde?
The canonical SMILES for (3S,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxane-4-carbaldehyde is O=C[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@H]1O.
What is the InChIKey of (3S,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxane-4-carbaldehyde?
The InChIKey is QQMVYIJICUTNOX-QDLFHSFASA-N. The full InChI is InChI=1S/C7H12O6/c8-1-3-5(10)4(2-9)13-7(12)6(3)11/h1,3-7,9-12H,2H2/t3-,4+,5-,6-,7?/m0/s1.
What are the key properties of (3S,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxane-4-carbaldehyde?
(3S,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxane-4-carbaldehyde has a molecular weight of 192.17 g/mol, XLogP of -2.77, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxane-4-carbaldehyde is sourced from PubChem (CID 170416081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).