[(2R,3R,4S,5S)-4-chloro-4-ethynyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-yl] acetate

C15H23ClO3 — CID 176612940

IUPAC[(2R,3R,4S,5S)-4-chloro-4-ethynyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-yl] acetate
SMILESC#C[C@@]1(Cl)[C@H](OC(C)=O)[C@@H](CC(C)C)O[C@H]1C(C)C
InChIInChI=1S/C15H23ClO3/c1-7-15(16)13(10(4)5)19-12(8-9(2)3)14(15)18-11(6)17/h1,9-10,12-14H,8H2,2-6H3/t12-,13+,14-,15+/m1/s1
InChIKeyKLTSUNRIZMOEMC-BARDWOONSA-N
MW286.80 g/mol
LogP3.00
Rot. Bonds4

About [(2R,3R,4S,5S)-4-chloro-4-ethynyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-yl] acetate

[(2R,3R,4S,5S)-4-chloro-4-ethynyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-yl] acetate (PubChem CID 176612940) has the molecular formula C15H23ClO3 and a molecular weight of 286.80 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-4-chloro-4-ethynyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-4-chloro-4-ethynyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-yl] acetate
PubChem CID176612940
Molecular FormulaC15H23ClO3
Molecular Weight286.80 g/mol
Exact Mass286.13
IUPAC Name[(2R,3R,4S,5S)-4-chloro-4-ethynyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-yl] acetate
SMILESC#C[C@@]1(Cl)[C@H](OC(C)=O)[C@@H](CC(C)C)O[C@H]1C(C)C
InChIInChI=1S/C15H23ClO3/c1-7-15(16)13(10(4)5)19-12(8-9(2)3)14(15)18-11(6)17/h1,9-10,12-14H,8H2,2-6H3/t12-,13+,14-,15+/m1/s1
InChIKeyKLTSUNRIZMOEMC-BARDWOONSA-N
XLogP3.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.80
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5S)-4-ethynyl-4-(methylamino)-2-(2-methylpropyl)-5-propan-2-yloxolan-3-yl] acetate
CID 176613140
[(2R,3R,4S,5S)-4-chloro-4-ethenyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-yl] acetate
CID 176612957
[(2R,3R,4S,5S)-4-chloro-2-(2-methylpropyl)-4-propa-1,2-dienyl-5-propan-2-yloxolan-3-yl] acetate
CID 176613205
(2R,3R,4R,5S)-4-chloro-4-ethynyl-N,N-dimethyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine
CID 176612879
(2S,3R,4R,5R)-3-ethynyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diol
CID 176613054
[(2S,3R,4R,5R)-4-amino-5-(2-methylpropyl)-3-propa-1,2-dienyl-2-propan-2-yloxolan-3-yl] acetate
CID 176613243
(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,4R,5S)-4-ethenyl-4-fluoro-2-(2-methylpropyl)-5-propan-2-yloxolan-3-ol
CID 176613058
N-[(2R,3R,4R,5S)-4-(dimethylamino)-4-ethenyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-yl]acetamide
CID 176612852
[(2R,3R,4S,5S)-4-acetyloxy-2,5-di(propan-2-yl)oxolan-3-yl] acetate
CID 164775782
(2R,3S,4R,5S)-4-amino-4-ethenyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-ol
CID 176612858

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-4-chloro-4-ethynyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5S)-4-chloro-4-ethynyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-yl] acetate (CID 176612940) is [(2R,3R,4S,5S)-4-chloro-4-ethynyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5S)-4-chloro-4-ethynyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5S)-4-chloro-4-ethynyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-yl] acetate is C#C[C@@]1(Cl)[C@H](OC(C)=O)[C@@H](CC(C)C)O[C@H]1C(C)C.
What is the InChIKey of [(2R,3R,4S,5S)-4-chloro-4-ethynyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-yl] acetate?
The InChIKey is KLTSUNRIZMOEMC-BARDWOONSA-N. The full InChI is InChI=1S/C15H23ClO3/c1-7-15(16)13(10(4)5)19-12(8-9(2)3)14(15)18-11(6)17/h1,9-10,12-14H,8H2,2-6H3/t12-,13+,14-,15+/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-4-chloro-4-ethynyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-yl] acetate?
[(2R,3R,4S,5S)-4-chloro-4-ethynyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-yl] acetate has a molecular weight of 286.80 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-4-chloro-4-ethynyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-yl] acetate is sourced from PubChem (CID 176612940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).