1-deuterio-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone

C8H14O7 — CID 140976420

IUPAC1-deuterio-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone
SMILES[2H]C(=O)COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C8H14O7/c9-1-2-14-8-7(13)6(12)5(11)4(3-10)15-8/h1,4-8,10-13H,2-3H2/t4-,5-,6+,7+,8?/m1/s1/i1D
InChIKeyQBYFEBYWGWYNTO-WTYDJABNSA-N
MW223.20 g/mol
LogP-3.00
Rot. Bonds4

About 1-deuterio-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone

1-deuterio-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone (PubChem CID 140976420) has the molecular formula C8H14O7 and a molecular weight of 223.20 g/mol. Its IUPAC name is 1-deuterio-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone.

Molecular Properties

Compound Name1-deuterio-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone
PubChem CID140976420
Molecular FormulaC8H14O7
Molecular Weight223.20 g/mol
Exact Mass223.08
IUPAC Name1-deuterio-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone
SMILES[2H]C(=O)COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C8H14O7/c9-1-2-14-8-7(13)6(12)5(11)4(3-10)15-8/h1,4-8,10-13H,2-3H2/t4-,5-,6+,7+,8?/m1/s1/i1D
InChIKeyQBYFEBYWGWYNTO-WTYDJABNSA-N
XLogP-3.00
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 5-3.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-deuterio-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetaldehyde
CID 102054484
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4,5-triol
CID 23250805
2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanethial
CID 54766672
2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanethial
CID 54766518
(2R,3R,4R)-2-(hydroxymethyl)-5-prop-2-enoxyoxolane-3,4-diol
CID 66709788
3-[(2S,3R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl deuterioformate
CID 89211540
[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] formate
CID 174303311
(2R,4S,5S)-2-[(Z)-but-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 140652154
(2S,3R,4S,5S,6R)-2-(hydroxymethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174826658
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-prop-2-enoxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 101264112
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-prop-2-enoxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 101264111
(2S,3S,4S,5S,6R)-2-(2-hydroxyethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 137348722

Frequently Asked Questions

What is the IUPAC name of 1-deuterio-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone?
The IUPAC name of 1-deuterio-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone (CID 140976420) is 1-deuterio-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone.
What is the SMILES notation for 1-deuterio-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone?
The canonical SMILES for 1-deuterio-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone is [2H]C(=O)COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-deuterio-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone?
The InChIKey is QBYFEBYWGWYNTO-WTYDJABNSA-N. The full InChI is InChI=1S/C8H14O7/c9-1-2-14-8-7(13)6(12)5(11)4(3-10)15-8/h1,4-8,10-13H,2-3H2/t4-,5-,6+,7+,8?/m1/s1/i1D.
What are the key properties of 1-deuterio-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone?
1-deuterio-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone has a molecular weight of 223.20 g/mol, XLogP of -3.00, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-deuterio-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone is sourced from PubChem (CID 140976420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).