[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dec-9-enoate

C16H28O6 — CID 90402311

IUPAC[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dec-9-enoate
SMILESC=CCCCCCCCC(=O)O[C@H](CO)[C@H]1OC[C@H](O)[C@H]1O
InChIInChI=1S/C16H28O6/c1-2-3-4-5-6-7-8-9-14(19)22-13(10-17)16-15(20)12(18)11-21-16/h2,12-13,15-18,20H,1,3-11H2/t12-,13+,15+,16+/m0/s1
InChIKeyUOAKMFZCWGBOAB-SJXGUFTOSA-N
MW316.39 g/mol
LogP0.93
Rot. Bonds11

About [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dec-9-enoate

[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dec-9-enoate (PubChem CID 90402311) has the molecular formula C16H28O6 and a molecular weight of 316.39 g/mol. Its IUPAC name is [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dec-9-enoate.

Molecular Properties

Compound Name[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dec-9-enoate
PubChem CID90402311
Molecular FormulaC16H28O6
Molecular Weight316.39 g/mol
Exact Mass316.19
IUPAC Name[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dec-9-enoate
SMILESC=CCCCCCCCC(=O)O[C@H](CO)[C@H]1OC[C@H](O)[C@H]1O
InChIInChI=1S/C16H28O6/c1-2-3-4-5-6-7-8-9-14(19)22-13(10-17)16-15(20)12(18)11-21-16/h2,12-13,15-18,20H,1,3-11H2/t12-,13+,15+,16+/m0/s1
InChIKeyUOAKMFZCWGBOAB-SJXGUFTOSA-N
XLogP0.93
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dec-9-enoate?
The IUPAC name of [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dec-9-enoate (CID 90402311) is [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dec-9-enoate.
What is the SMILES notation for [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dec-9-enoate?
The canonical SMILES for [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dec-9-enoate is C=CCCCCCCCC(=O)O[C@H](CO)[C@H]1OC[C@H](O)[C@H]1O.
What is the InChIKey of [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dec-9-enoate?
The InChIKey is UOAKMFZCWGBOAB-SJXGUFTOSA-N. The full InChI is InChI=1S/C16H28O6/c1-2-3-4-5-6-7-8-9-14(19)22-13(10-17)16-15(20)12(18)11-21-16/h2,12-13,15-18,20H,1,3-11H2/t12-,13+,15+,16+/m0/s1.
What are the key properties of [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dec-9-enoate?
[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dec-9-enoate has a molecular weight of 316.39 g/mol, XLogP of 0.93, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dec-9-enoate is sourced from PubChem (CID 90402311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).