(2R,3S,5S)-2-[(E)-4-[(2S,3S,5S)-2-(hydroxymethyl)-5-tritiooxolan-3-yl]but-2-enyl]-5-tritiooxolan-3-ol

C13H22O4 — CID 135013680

IUPAC(2R,3S,5S)-2-[(E)-4-[(2S,3S,5S)-2-(hydroxymethyl)-5-tritiooxolan-3-yl]but-2-enyl]-5-tritiooxolan-3-ol
SMILES[3H][C@H]1C[C@H](C/C=C/C[C@H]2O[C@@H]([3H])C[C@@H]2O)[C@@H](CO)O1
InChIInChI=1S/C13H22O4/c14-9-13-10(5-7-17-13)3-1-2-4-12-11(15)6-8-16-12/h1-2,10-15H,3-9H2/b2-1+/t10-,11-,12+,13+/m0/s1/i7T,8T/t7-,8-,10-,11-,12+,13+
InChIKeyBECWEBZFIGYZRR-QSFRVBSNSA-N
MW246.33 g/mol
LogP0.87
Rot. Bonds5

About (2R,3S,5S)-2-[(E)-4-[(2S,3S,5S)-2-(hydroxymethyl)-5-tritiooxolan-3-yl]but-2-enyl]-5-tritiooxolan-3-ol

(2R,3S,5S)-2-[(E)-4-[(2S,3S,5S)-2-(hydroxymethyl)-5-tritiooxolan-3-yl]but-2-enyl]-5-tritiooxolan-3-ol (PubChem CID 135013680) has the molecular formula C13H22O4 and a molecular weight of 246.33 g/mol. Its IUPAC name is (2R,3S,5S)-2-[(E)-4-[(2S,3S,5S)-2-(hydroxymethyl)-5-tritiooxolan-3-yl]but-2-enyl]-5-tritiooxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5S)-2-[(E)-4-[(2S,3S,5S)-2-(hydroxymethyl)-5-tritiooxolan-3-yl]but-2-enyl]-5-tritiooxolan-3-ol
PubChem CID135013680
Molecular FormulaC13H22O4
Molecular Weight246.33 g/mol
Exact Mass246.17
IUPAC Name(2R,3S,5S)-2-[(E)-4-[(2S,3S,5S)-2-(hydroxymethyl)-5-tritiooxolan-3-yl]but-2-enyl]-5-tritiooxolan-3-ol
SMILES[3H][C@H]1C[C@H](C/C=C/C[C@H]2O[C@@H]([3H])C[C@@H]2O)[C@@H](CO)O1
InChIInChI=1S/C13H22O4/c14-9-13-10(5-7-17-13)3-1-2-4-12-11(15)6-8-16-12/h1-2,10-15H,3-9H2/b2-1+/t10-,11-,12+,13+/m0/s1/i7T,8T/t7-,8-,10-,11-,12+,13+
InChIKeyBECWEBZFIGYZRR-QSFRVBSNSA-N
XLogP0.87
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,3S,5S)-2-[(E)-4-[(2S,3S,5S)-2-(hydroxymethyl)-5-tritiooxolan-3-yl]but-2-enyl]-5-tritiooxolan-3-ol with MolForge

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Related Compounds

(2R,3R,5S)-2-(aminomethyl)-5-tritiooxolan-3-ol
CID 91388347
[(2S,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-tritiooxolan-3-yl]methanol
CID 59063136
CID 155627823
CID 155627823
(2S,3R)-2-(hydroxymethyl)oxolan-3-ol
CID 21120394
[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-tritiooxolan-2-yl]methanol
CID 138965172
2-(hydroxymethyl)oxolan-3-ol;methanethiol
CID 172622049
methyl (2S,5S)-2-(hydroxymethyl)-5-tritiooxolane-3-carboxylate
CID 89172430
(3S)-2-(hydroxymethyl)-3-methyloxan-4-ol
CID 153374722
(2S,3S,4R)-2-(hydroxymethyl)-3-methyloxan-4-ol
CID 89257792
(3-prop-2-enyloxetan-2-yl)methanol
CID 69422031
trans-(1S,2S)-2-[(E)-4-trimethylsilylbut-2-enyl]cyclohexan-1-ol
CID 12060656
[2-[(2E)-penta-2,4-dienyl]cyclohexyl]methanol
CID 5368931

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5S)-2-[(E)-4-[(2S,3S,5S)-2-(hydroxymethyl)-5-tritiooxolan-3-yl]but-2-enyl]-5-tritiooxolan-3-ol?
The IUPAC name of (2R,3S,5S)-2-[(E)-4-[(2S,3S,5S)-2-(hydroxymethyl)-5-tritiooxolan-3-yl]but-2-enyl]-5-tritiooxolan-3-ol (CID 135013680) is (2R,3S,5S)-2-[(E)-4-[(2S,3S,5S)-2-(hydroxymethyl)-5-tritiooxolan-3-yl]but-2-enyl]-5-tritiooxolan-3-ol.
What is the SMILES notation for (2R,3S,5S)-2-[(E)-4-[(2S,3S,5S)-2-(hydroxymethyl)-5-tritiooxolan-3-yl]but-2-enyl]-5-tritiooxolan-3-ol?
The canonical SMILES for (2R,3S,5S)-2-[(E)-4-[(2S,3S,5S)-2-(hydroxymethyl)-5-tritiooxolan-3-yl]but-2-enyl]-5-tritiooxolan-3-ol is [3H][C@H]1C[C@H](C/C=C/C[C@H]2O[C@@H]([3H])C[C@@H]2O)[C@@H](CO)O1.
What is the InChIKey of (2R,3S,5S)-2-[(E)-4-[(2S,3S,5S)-2-(hydroxymethyl)-5-tritiooxolan-3-yl]but-2-enyl]-5-tritiooxolan-3-ol?
The InChIKey is BECWEBZFIGYZRR-QSFRVBSNSA-N. The full InChI is InChI=1S/C13H22O4/c14-9-13-10(5-7-17-13)3-1-2-4-12-11(15)6-8-16-12/h1-2,10-15H,3-9H2/b2-1+/t10-,11-,12+,13+/m0/s1/i7T,8T/t7-,8-,10-,11-,12+,13+.
What are the key properties of (2R,3S,5S)-2-[(E)-4-[(2S,3S,5S)-2-(hydroxymethyl)-5-tritiooxolan-3-yl]but-2-enyl]-5-tritiooxolan-3-ol?
(2R,3S,5S)-2-[(E)-4-[(2S,3S,5S)-2-(hydroxymethyl)-5-tritiooxolan-3-yl]but-2-enyl]-5-tritiooxolan-3-ol has a molecular weight of 246.33 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5S)-2-[(E)-4-[(2S,3S,5S)-2-(hydroxymethyl)-5-tritiooxolan-3-yl]but-2-enyl]-5-tritiooxolan-3-ol is sourced from PubChem (CID 135013680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).