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

C13H24O4 — CID 135013728

IUPAC(2R,3S,5S)-2-[4-[(2S,3S,5S)-2-(hydroxymethyl)-5-tritiooxolan-3-yl]butyl]-5-tritiooxolan-3-ol
SMILES[3H][C@H]1C[C@H](CCCC[C@H]2O[C@@H]([3H])C[C@@H]2O)[C@@H](CO)O1
InChIInChI=1S/C13H24O4/c14-9-13-10(5-7-17-13)3-1-2-4-12-11(15)6-8-16-12/h10-15H,1-9H2/t10-,11-,12+,13+/m0/s1/i7T,8T/t7-,8-,10-,11-,12+,13+
InChIKeyFXMBJAVGIABLOP-FLDPHSPYSA-N
MW248.35 g/mol
LogP1.09
Rot. Bonds6

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

(2R,3S,5S)-2-[4-[(2S,3S,5S)-2-(hydroxymethyl)-5-tritiooxolan-3-yl]butyl]-5-tritiooxolan-3-ol (PubChem CID 135013728) has the molecular formula C13H24O4 and a molecular weight of 248.35 g/mol. Its IUPAC name is (2R,3S,5S)-2-[4-[(2S,3S,5S)-2-(hydroxymethyl)-5-tritiooxolan-3-yl]butyl]-5-tritiooxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5S)-2-[4-[(2S,3S,5S)-2-(hydroxymethyl)-5-tritiooxolan-3-yl]butyl]-5-tritiooxolan-3-ol
PubChem CID135013728
Molecular FormulaC13H24O4
Molecular Weight248.35 g/mol
Exact Mass248.18
IUPAC Name(2R,3S,5S)-2-[4-[(2S,3S,5S)-2-(hydroxymethyl)-5-tritiooxolan-3-yl]butyl]-5-tritiooxolan-3-ol
SMILES[3H][C@H]1C[C@H](CCCC[C@H]2O[C@@H]([3H])C[C@@H]2O)[C@@H](CO)O1
InChIInChI=1S/C13H24O4/c14-9-13-10(5-7-17-13)3-1-2-4-12-11(15)6-8-16-12/h10-15H,1-9H2/t10-,11-,12+,13+/m0/s1/i7T,8T/t7-,8-,10-,11-,12+,13+
InChIKeyFXMBJAVGIABLOP-FLDPHSPYSA-N
XLogP1.09
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxy-5-propyloctyl]oxolan-2-yl]oxolan-2-yl]undecan-1-ol
CID 44413253
(1R)-5-ethyl-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-5-ethyl-1-hydroxynonyl]oxolan-2-yl]oxolan-2-yl]nonan-1-ol
CID 44413378
1,4-Anhydro-3,5-dideoxy-4-ethyl-1-propylpentitol
CID 34728
1,4-Anhydro-3,5-dideoxy-1-ethyl-4-propylpentitol
CID 34729
(1R)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxy-5-propyloctyl]oxolan-2-yl]oxolan-2-yl]-5-propyloctan-1-ol
CID 44413254
2,5-Anhydro-1,3-dideoxy-2-nonylpentitol
CID 34713
2-(5-(1-Hydroxyethyl)-5-methyl-tetrahydrofuran-2-yl)propan-1-ol
CID 91540861
(2S,3S,4S,5R)-4-fluoro-5-propan-2-yl-2-[5-[(2S,5R)-5-propan-2-yloxolan-2-yl]hexan-2-yl]oxolan-3-ol
CID 130441378
(2S,3S,4S,5R)-4-fluoro-5-[5-[(2S,3S,4R,5R)-4-fluoro-3-hydroxy-5-propan-2-yloxolan-2-yl]hexan-2-yl]-2-propan-2-yloxolan-3-ol
CID 139571505
4-Fluoro-4,5-dimethyl-2-(2-methylpropyl)oxolan-3-ol
CID 176959290
15-Methyl-16-oxabicyclo[11.2.1]hexadecan-2-ol
CID 57935604
5-Cyclopentyl-2-(hydroxymethyl)oxolan-3-ol
CID 167299642

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5S)-2-[4-[(2S,3S,5S)-2-(hydroxymethyl)-5-tritiooxolan-3-yl]butyl]-5-tritiooxolan-3-ol?
The IUPAC name of (2R,3S,5S)-2-[4-[(2S,3S,5S)-2-(hydroxymethyl)-5-tritiooxolan-3-yl]butyl]-5-tritiooxolan-3-ol (CID 135013728) is (2R,3S,5S)-2-[4-[(2S,3S,5S)-2-(hydroxymethyl)-5-tritiooxolan-3-yl]butyl]-5-tritiooxolan-3-ol.
What is the SMILES notation for (2R,3S,5S)-2-[4-[(2S,3S,5S)-2-(hydroxymethyl)-5-tritiooxolan-3-yl]butyl]-5-tritiooxolan-3-ol?
The canonical SMILES for (2R,3S,5S)-2-[4-[(2S,3S,5S)-2-(hydroxymethyl)-5-tritiooxolan-3-yl]butyl]-5-tritiooxolan-3-ol is [3H][C@H]1C[C@H](CCCC[C@H]2O[C@@H]([3H])C[C@@H]2O)[C@@H](CO)O1.
What is the InChIKey of (2R,3S,5S)-2-[4-[(2S,3S,5S)-2-(hydroxymethyl)-5-tritiooxolan-3-yl]butyl]-5-tritiooxolan-3-ol?
The InChIKey is FXMBJAVGIABLOP-FLDPHSPYSA-N. The full InChI is InChI=1S/C13H24O4/c14-9-13-10(5-7-17-13)3-1-2-4-12-11(15)6-8-16-12/h10-15H,1-9H2/t10-,11-,12+,13+/m0/s1/i7T,8T/t7-,8-,10-,11-,12+,13+.
What are the key properties of (2R,3S,5S)-2-[4-[(2S,3S,5S)-2-(hydroxymethyl)-5-tritiooxolan-3-yl]butyl]-5-tritiooxolan-3-ol?
(2R,3S,5S)-2-[4-[(2S,3S,5S)-2-(hydroxymethyl)-5-tritiooxolan-3-yl]butyl]-5-tritiooxolan-3-ol has a molecular weight of 248.35 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5S)-2-[4-[(2S,3S,5S)-2-(hydroxymethyl)-5-tritiooxolan-3-yl]butyl]-5-tritiooxolan-3-ol is sourced from PubChem (CID 135013728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).