(2R)-2-[(2S,3R,4S)-3,4-dihydroxy-5-oxooxolan-2-yl]-N-heptyl-2-hydroxyacetamide

C13H23NO6 — CID 138523303

IUPAC(2R)-2-[(2S,3R,4S)-3,4-dihydroxy-5-oxooxolan-2-yl]-N-heptyl-2-hydroxyacetamide
SMILESCCCCCCCNC(=O)[C@H](O)[C@H]1OC(=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H23NO6/c1-2-3-4-5-6-7-14-12(18)10(17)11-8(15)9(16)13(19)20-11/h8-11,15-17H,2-7H2,1H3,(H,14,18)/t8-,9+,10-,11+/m1/s1
InChIKeyQTPYSILBQNEABW-YTWAJWBKSA-N
MW289.33 g/mol
LogP-0.92
Rot. Bonds8

About (2R)-2-[(2S,3R,4S)-3,4-dihydroxy-5-oxooxolan-2-yl]-N-heptyl-2-hydroxyacetamide

(2R)-2-[(2S,3R,4S)-3,4-dihydroxy-5-oxooxolan-2-yl]-N-heptyl-2-hydroxyacetamide (PubChem CID 138523303) has the molecular formula C13H23NO6 and a molecular weight of 289.33 g/mol. Its IUPAC name is (2R)-2-[(2S,3R,4S)-3,4-dihydroxy-5-oxooxolan-2-yl]-N-heptyl-2-hydroxyacetamide.

Molecular Properties

Compound Name(2R)-2-[(2S,3R,4S)-3,4-dihydroxy-5-oxooxolan-2-yl]-N-heptyl-2-hydroxyacetamide
PubChem CID138523303
Molecular FormulaC13H23NO6
Molecular Weight289.33 g/mol
Exact Mass289.15
IUPAC Name(2R)-2-[(2S,3R,4S)-3,4-dihydroxy-5-oxooxolan-2-yl]-N-heptyl-2-hydroxyacetamide
SMILESCCCCCCCNC(=O)[C@H](O)[C@H]1OC(=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H23NO6/c1-2-3-4-5-6-7-14-12(18)10(17)11-8(15)9(16)13(19)20-11/h8-11,15-17H,2-7H2,1H3,(H,14,18)/t8-,9+,10-,11+/m1/s1
InChIKeyQTPYSILBQNEABW-YTWAJWBKSA-N
XLogP-0.92
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 5-0.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S,3R,4S)-3,4-dihydroxy-5-oxooxolan-2-yl]-N-heptyl-2-hydroxyacetamide?
The IUPAC name of (2R)-2-[(2S,3R,4S)-3,4-dihydroxy-5-oxooxolan-2-yl]-N-heptyl-2-hydroxyacetamide (CID 138523303) is (2R)-2-[(2S,3R,4S)-3,4-dihydroxy-5-oxooxolan-2-yl]-N-heptyl-2-hydroxyacetamide.
What is the SMILES notation for (2R)-2-[(2S,3R,4S)-3,4-dihydroxy-5-oxooxolan-2-yl]-N-heptyl-2-hydroxyacetamide?
The canonical SMILES for (2R)-2-[(2S,3R,4S)-3,4-dihydroxy-5-oxooxolan-2-yl]-N-heptyl-2-hydroxyacetamide is CCCCCCCNC(=O)[C@H](O)[C@H]1OC(=O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R)-2-[(2S,3R,4S)-3,4-dihydroxy-5-oxooxolan-2-yl]-N-heptyl-2-hydroxyacetamide?
The InChIKey is QTPYSILBQNEABW-YTWAJWBKSA-N. The full InChI is InChI=1S/C13H23NO6/c1-2-3-4-5-6-7-14-12(18)10(17)11-8(15)9(16)13(19)20-11/h8-11,15-17H,2-7H2,1H3,(H,14,18)/t8-,9+,10-,11+/m1/s1.
What are the key properties of (2R)-2-[(2S,3R,4S)-3,4-dihydroxy-5-oxooxolan-2-yl]-N-heptyl-2-hydroxyacetamide?
(2R)-2-[(2S,3R,4S)-3,4-dihydroxy-5-oxooxolan-2-yl]-N-heptyl-2-hydroxyacetamide has a molecular weight of 289.33 g/mol, XLogP of -0.92, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S,3R,4S)-3,4-dihydroxy-5-oxooxolan-2-yl]-N-heptyl-2-hydroxyacetamide is sourced from PubChem (CID 138523303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).