(2R,3S,4R,5S)-4-amino-4-ethenyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-ol

C13H25NO2 — CID 176612858

IUPAC(2R,3S,4R,5S)-4-amino-4-ethenyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-ol
SMILESC=C[C@@]1(N)[C@H](O)[C@@H](CC(C)C)O[C@H]1C(C)C
InChIInChI=1S/C13H25NO2/c1-6-13(14)11(15)10(7-8(2)3)16-12(13)9(4)5/h6,8-12,15H,1,7,14H2,2-5H3/t10-,11-,12+,13-/m1/s1
InChIKeyQGKAJIHEJRKFCK-FVCCEPFGSA-N
MW227.35 g/mol
LogP1.70
Rot. Bonds4

About (2R,3S,4R,5S)-4-amino-4-ethenyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-ol

(2R,3S,4R,5S)-4-amino-4-ethenyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-ol (PubChem CID 176612858) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is (2R,3S,4R,5S)-4-amino-4-ethenyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,4R,5S)-4-amino-4-ethenyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-ol
PubChem CID176612858
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name(2R,3S,4R,5S)-4-amino-4-ethenyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-ol
SMILESC=C[C@@]1(N)[C@H](O)[C@@H](CC(C)C)O[C@H]1C(C)C
InChIInChI=1S/C13H25NO2/c1-6-13(14)11(15)10(7-8(2)3)16-12(13)9(4)5/h6,8-12,15H,1,7,14H2,2-5H3/t10-,11-,12+,13-/m1/s1
InChIKeyQGKAJIHEJRKFCK-FVCCEPFGSA-N
XLogP1.70
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5S)-4-ethenyl-4-fluoro-2-(2-methylpropyl)-5-propan-2-yloxolan-3-ol
CID 176613058
(2R,3R,4R,5S)-4-ethenyl-4-methoxy-2-(2-methylpropyl)-5-propan-2-yloxolan-3-ol
CID 176612975
(2R,3S,4R,5S)-4-ethenyl-4-(methylamino)-2-(2-methylpropyl)-5-propan-2-yloxolan-3-ol
CID 176612853
(2S,3R,4R,5R)-3-ethynyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diol
CID 176613054
(2S,3R,4S,5R)-4-N,4-N-dimethyl-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolane-3,4-diamine
CID 176613091
(2S,3R,4S,5R)-3-ethenyl-3-N-methyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diamine
CID 176612904
[(2R,3R,4S,5S)-4-chloro-4-ethenyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-yl] acetate
CID 176612957
N-[(2R,3R,4R,5S)-4-(dimethylamino)-4-ethenyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-yl]acetamide
CID 176612852
(2S,3R,4S,5R)-3-ethynyl-4-N,4-N-dimethyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diamine
CID 176612767
N-[(2R,3S,4R,5S)-4-hydroxy-2-(2-methylpropyl)-4-propa-1,2-dienyl-5-propan-2-yloxolan-3-yl]acetamide
CID 176613007
[(2R,3R,4S,5S)-4-chloro-2-(2-methylpropyl)-4-propa-1,2-dienyl-5-propan-2-yloxolan-3-yl] acetate
CID 176613205
[(2S,3R,4R,5R)-4-amino-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolan-3-yl] acetate
CID 176613243

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-4-amino-4-ethenyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-ol?
The IUPAC name of (2R,3S,4R,5S)-4-amino-4-ethenyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-ol (CID 176612858) is (2R,3S,4R,5S)-4-amino-4-ethenyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-ol.
What is the SMILES notation for (2R,3S,4R,5S)-4-amino-4-ethenyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-ol?
The canonical SMILES for (2R,3S,4R,5S)-4-amino-4-ethenyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-ol is C=C[C@@]1(N)[C@H](O)[C@@H](CC(C)C)O[C@H]1C(C)C.
What is the InChIKey of (2R,3S,4R,5S)-4-amino-4-ethenyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-ol?
The InChIKey is QGKAJIHEJRKFCK-FVCCEPFGSA-N. The full InChI is InChI=1S/C13H25NO2/c1-6-13(14)11(15)10(7-8(2)3)16-12(13)9(4)5/h6,8-12,15H,1,7,14H2,2-5H3/t10-,11-,12+,13-/m1/s1.
What are the key properties of (2R,3S,4R,5S)-4-amino-4-ethenyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-ol?
(2R,3S,4R,5S)-4-amino-4-ethenyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-ol has a molecular weight of 227.35 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-4-amino-4-ethenyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-ol is sourced from PubChem (CID 176612858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).