(3S,4S,5S,6R)-2-(1-deuterioprop-2-enyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

C9H16O6 — CID 141178697

IUPAC(3S,4S,5S,6R)-2-(1-deuterioprop-2-enyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILES[2H]C(C=C)C1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C9H16O6/c1-2-3-9(14)8(13)7(12)6(11)5(4-10)15-9/h2,5-8,10-14H,1,3-4H2/t5-,6-,7+,8+,9?/m1/s1/i3D/t3?,5-,6-,7+,8+,9?
InChIKeyKXTRDSFSQULOOX-CLLPTVKDSA-N
MW221.23 g/mol
LogP-2.28
Rot. Bonds3

About (3S,4S,5S,6R)-2-(1-deuterioprop-2-enyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

(3S,4S,5S,6R)-2-(1-deuterioprop-2-enyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (PubChem CID 141178697) has the molecular formula C9H16O6 and a molecular weight of 221.23 g/mol. Its IUPAC name is (3S,4S,5S,6R)-2-(1-deuterioprop-2-enyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(3S,4S,5S,6R)-2-(1-deuterioprop-2-enyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
PubChem CID141178697
Molecular FormulaC9H16O6
Molecular Weight221.23 g/mol
Exact Mass221.10
IUPAC Name(3S,4S,5S,6R)-2-(1-deuterioprop-2-enyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILES[2H]C(C=C)C1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C9H16O6/c1-2-3-9(14)8(13)7(12)6(11)5(4-10)15-9/h2,5-8,10-14H,1,3-4H2/t5-,6-,7+,8+,9?/m1/s1/i3D/t3?,5-,6-,7+,8+,9?
InChIKeyKXTRDSFSQULOOX-CLLPTVKDSA-N
XLogP-2.28
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 5-2.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,4S,5S,6R)-2-(1-deuterioprop-2-enyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 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

(4R,5S)-2,6-bis(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 46782101
(2S,3S,4S,5S,6S)-2,6-bis(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 71720259
(3R,4S,5S,6R)-2-(2-chloro-2-deuterioethyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 141175486
2-[(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetaldehyde
CID 146188927
(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol;(3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol
CID 174522323
(2S,3S,4S,5S,6R)-6-(hydroxymethyl)-2-prop-2-ynyloxane-2,3,4,5-tetrol
CID 141415299
(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol;cyclohexane-1,2,3,4,5,6-hexol
CID 67600990
sodium;hydride;(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-2-(2-phosphanylethyl)oxane-2,3,4,5-tetrol
CID 175032587
(2S,3R,4S,5S,6R)-2-butyl-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 152616665
(3R,4S,5R,6R)-2-(1-deuterio-16-methylheptadecyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 139670069
(3R,4S,5S,6R)-6-(hydroxymethyl)-2-nonyloxane-2,3,4,5-tetrol
CID 141242190
(2S,3R,4S,5S,6R)-2-bromo-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 141299257

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S,6R)-2-(1-deuterioprop-2-enyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The IUPAC name of (3S,4S,5S,6R)-2-(1-deuterioprop-2-enyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (CID 141178697) is (3S,4S,5S,6R)-2-(1-deuterioprop-2-enyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.
What is the SMILES notation for (3S,4S,5S,6R)-2-(1-deuterioprop-2-enyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The canonical SMILES for (3S,4S,5S,6R)-2-(1-deuterioprop-2-enyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is [2H]C(C=C)C1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (3S,4S,5S,6R)-2-(1-deuterioprop-2-enyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The InChIKey is KXTRDSFSQULOOX-CLLPTVKDSA-N. The full InChI is InChI=1S/C9H16O6/c1-2-3-9(14)8(13)7(12)6(11)5(4-10)15-9/h2,5-8,10-14H,1,3-4H2/t5-,6-,7+,8+,9?/m1/s1/i3D/t3?,5-,6-,7+,8+,9?.
What are the key properties of (3S,4S,5S,6R)-2-(1-deuterioprop-2-enyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
(3S,4S,5S,6R)-2-(1-deuterioprop-2-enyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol has a molecular weight of 221.23 g/mol, XLogP of -2.28, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S,6R)-2-(1-deuterioprop-2-enyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is sourced from PubChem (CID 141178697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).