[(2R,3R,5R)-5-[(2S,4R,5S)-4-chloro-5-prop-2-enyloxolan-2-yl]-2-ethyloxolan-3-yl] acetate

C15H23ClO4 — CID 162397376

IUPAC[(2R,3R,5R)-5-[(2S,4R,5S)-4-chloro-5-prop-2-enyloxolan-2-yl]-2-ethyloxolan-3-yl] acetate
SMILESC=CC[C@@H]1O[C@H]([C@H]2C[C@@H](OC(C)=O)[C@@H](CC)O2)C[C@H]1Cl
InChIInChI=1S/C15H23ClO4/c1-4-6-12-10(16)7-13(20-12)15-8-14(18-9(3)17)11(5-2)19-15/h4,10-15H,1,5-8H2,2-3H3/t10-,11-,12+,13+,14-,15-/m1/s1
InChIKeyBRVGKJHAKGWGPI-PEZGRIKUSA-N
MW302.80 g/mol
LogP2.83
Rot. Bonds5

About [(2R,3R,5R)-5-[(2S,4R,5S)-4-chloro-5-prop-2-enyloxolan-2-yl]-2-ethyloxolan-3-yl] acetate

[(2R,3R,5R)-5-[(2S,4R,5S)-4-chloro-5-prop-2-enyloxolan-2-yl]-2-ethyloxolan-3-yl] acetate (PubChem CID 162397376) has the molecular formula C15H23ClO4 and a molecular weight of 302.80 g/mol. Its IUPAC name is [(2R,3R,5R)-5-[(2S,4R,5S)-4-chloro-5-prop-2-enyloxolan-2-yl]-2-ethyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,5R)-5-[(2S,4R,5S)-4-chloro-5-prop-2-enyloxolan-2-yl]-2-ethyloxolan-3-yl] acetate
PubChem CID162397376
Molecular FormulaC15H23ClO4
Molecular Weight302.80 g/mol
Exact Mass302.13
IUPAC Name[(2R,3R,5R)-5-[(2S,4R,5S)-4-chloro-5-prop-2-enyloxolan-2-yl]-2-ethyloxolan-3-yl] acetate
SMILESC=CC[C@@H]1O[C@H]([C@H]2C[C@@H](OC(C)=O)[C@@H](CC)O2)C[C@H]1Cl
InChIInChI=1S/C15H23ClO4/c1-4-6-12-10(16)7-13(20-12)15-8-14(18-9(3)17)11(5-2)19-15/h4,10-15H,1,5-8H2,2-3H3/t10-,11-,12+,13+,14-,15-/m1/s1
InChIKeyBRVGKJHAKGWGPI-PEZGRIKUSA-N
XLogP2.83
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.80
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[(2R,3R,4S,5S)-2-ethyl-4-hydroxy-5-prop-2-enyloxolan-3-yl] acetate
CID 101070907
[(2S,3R,4S,5S)-5-acetyloxy-2-ethyl-4-methoxy-6-prop-2-enyloxan-3-yl] acetate
CID 101101985
[(2R,3R,5S)-3-acetyloxy-5-prop-2-enyloxolan-2-yl]methyl acetate
CID 134830825
(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-prop-2-enyloxane-2-carboxylic acid
CID 170073091
[(2R,3R,4R)-2-ethyl-6-hydroxy-3-methyloxan-4-yl] acetate
CID 134194797
[(2R,4S,5S,7S,8S)-2-[(1R)-1-bromopropyl]-5,7-dichloro-8-[(Z)-pent-2-en-4-ynyl]oxocan-4-yl] acetate
CID 643642
[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enyloxan-3-yl] acetate
CID 90368674
ethyl (E)-3-[(2S,3S,4R,5R,6R)-3,5-diacetyloxy-4-methyl-6-prop-2-enyloxan-2-yl]prop-2-enoate
CID 10498319
[(2R,3R)-5-(2,6-dichloropurin-9-yl)-2-ethyloxolan-3-yl] acetate
CID 88858312
[(2S,5R)-4-acetyloxy-5-(azidomethyl)-2-prop-2-enyloxolan-3-yl] acetate
CID 134856577
[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] prop-2-enyl carbonate
CID 157190315
[(1S,3R,4S,6S)-1-butyl-4-prop-2-enyl-3-bicyclo[4.1.0]heptanyl] acetate
CID 11776908

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-5-[(2S,4R,5S)-4-chloro-5-prop-2-enyloxolan-2-yl]-2-ethyloxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,5R)-5-[(2S,4R,5S)-4-chloro-5-prop-2-enyloxolan-2-yl]-2-ethyloxolan-3-yl] acetate (CID 162397376) is [(2R,3R,5R)-5-[(2S,4R,5S)-4-chloro-5-prop-2-enyloxolan-2-yl]-2-ethyloxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,5R)-5-[(2S,4R,5S)-4-chloro-5-prop-2-enyloxolan-2-yl]-2-ethyloxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,5R)-5-[(2S,4R,5S)-4-chloro-5-prop-2-enyloxolan-2-yl]-2-ethyloxolan-3-yl] acetate is C=CC[C@@H]1O[C@H]([C@H]2C[C@@H](OC(C)=O)[C@@H](CC)O2)C[C@H]1Cl.
What is the InChIKey of [(2R,3R,5R)-5-[(2S,4R,5S)-4-chloro-5-prop-2-enyloxolan-2-yl]-2-ethyloxolan-3-yl] acetate?
The InChIKey is BRVGKJHAKGWGPI-PEZGRIKUSA-N. The full InChI is InChI=1S/C15H23ClO4/c1-4-6-12-10(16)7-13(20-12)15-8-14(18-9(3)17)11(5-2)19-15/h4,10-15H,1,5-8H2,2-3H3/t10-,11-,12+,13+,14-,15-/m1/s1.
What are the key properties of [(2R,3R,5R)-5-[(2S,4R,5S)-4-chloro-5-prop-2-enyloxolan-2-yl]-2-ethyloxolan-3-yl] acetate?
[(2R,3R,5R)-5-[(2S,4R,5S)-4-chloro-5-prop-2-enyloxolan-2-yl]-2-ethyloxolan-3-yl] acetate has a molecular weight of 302.80 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-5-[(2S,4R,5S)-4-chloro-5-prop-2-enyloxolan-2-yl]-2-ethyloxolan-3-yl] acetate is sourced from PubChem (CID 162397376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).