methyl 2-[(2S,3R,4R,5R)-5-(4-chlorophenyl)-4-ethenyl-3-methyloxolan-2-yl]acetate

C16H19ClO3 — CID 177428823

IUPACmethyl 2-[(2S,3R,4R,5R)-5-(4-chlorophenyl)-4-ethenyl-3-methyloxolan-2-yl]acetate
SMILESC=C[C@@H]1[C@@H](C)[C@H](CC(=O)OC)O[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C16H19ClO3/c1-4-13-10(2)14(9-15(18)19-3)20-16(13)11-5-7-12(17)8-6-11/h4-8,10,13-14,16H,1,9H2,2-3H3/t10-,13-,14+,16+/m1/s1
InChIKeyMIAPBDWHPAXLAI-ADDUCUOXSA-N
MW294.78 g/mol
LogP3.78
Rot. Bonds4

About methyl 2-[(2S,3R,4R,5R)-5-(4-chlorophenyl)-4-ethenyl-3-methyloxolan-2-yl]acetate

methyl 2-[(2S,3R,4R,5R)-5-(4-chlorophenyl)-4-ethenyl-3-methyloxolan-2-yl]acetate (PubChem CID 177428823) has the molecular formula C16H19ClO3 and a molecular weight of 294.78 g/mol. Its IUPAC name is methyl 2-[(2S,3R,4R,5R)-5-(4-chlorophenyl)-4-ethenyl-3-methyloxolan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,3R,4R,5R)-5-(4-chlorophenyl)-4-ethenyl-3-methyloxolan-2-yl]acetate
PubChem CID177428823
Molecular FormulaC16H19ClO3
Molecular Weight294.78 g/mol
Exact Mass294.10
IUPAC Namemethyl 2-[(2S,3R,4R,5R)-5-(4-chlorophenyl)-4-ethenyl-3-methyloxolan-2-yl]acetate
SMILESC=C[C@@H]1[C@@H](C)[C@H](CC(=O)OC)O[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C16H19ClO3/c1-4-13-10(2)14(9-15(18)19-3)20-16(13)11-5-7-12(17)8-6-11/h4-8,10,13-14,16H,1,9H2,2-3H3/t10-,13-,14+,16+/m1/s1
InChIKeyMIAPBDWHPAXLAI-ADDUCUOXSA-N
XLogP3.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-chlorophenyl)-3-methyloxan-2-yl]methyl acetate
CID 158628876
methyl 2-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]acetate
CID 10423122
(2S)-2-(4-chlorophenyl)-3-ethenyloxirane
CID 101260589
methyl 2-[(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate
CID 90874462
5-(4-chlorophenyl)bicyclo[2.1.0]pentane;methyl propanoate
CID 174373098
methyl 2-[(2R,3S,6R)-6-ethenyl-3-hydroxyoxan-2-yl]acetate
CID 46894836
(2R,3R,5S,6S)-2,6-bis(4-chlorophenyl)-3,5-dimethyloxan-4-ol
CID 139065834
methyl 2-[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate
CID 10800894
2-(4-chlorophenyl)-3-propyloxirane
CID 85290770
1-[(2R,3S)-3-(4-chlorophenyl)oxiran-2-yl]ethanone
CID 101197056
methyl 2-[2-[(prop-2-enylamino)methyl]phenyl]acetate
CID 115461356
methyl 2-[(2R,4R,5R)-5-(2-chloro-5-methoxyphenyl)-2-methyl-1,3-dioxolan-4-yl]acetate
CID 100929809

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3R,4R,5R)-5-(4-chlorophenyl)-4-ethenyl-3-methyloxolan-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,3R,4R,5R)-5-(4-chlorophenyl)-4-ethenyl-3-methyloxolan-2-yl]acetate (CID 177428823) is methyl 2-[(2S,3R,4R,5R)-5-(4-chlorophenyl)-4-ethenyl-3-methyloxolan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,3R,4R,5R)-5-(4-chlorophenyl)-4-ethenyl-3-methyloxolan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,3R,4R,5R)-5-(4-chlorophenyl)-4-ethenyl-3-methyloxolan-2-yl]acetate is C=C[C@@H]1[C@@H](C)[C@H](CC(=O)OC)O[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[(2S,3R,4R,5R)-5-(4-chlorophenyl)-4-ethenyl-3-methyloxolan-2-yl]acetate?
The InChIKey is MIAPBDWHPAXLAI-ADDUCUOXSA-N. The full InChI is InChI=1S/C16H19ClO3/c1-4-13-10(2)14(9-15(18)19-3)20-16(13)11-5-7-12(17)8-6-11/h4-8,10,13-14,16H,1,9H2,2-3H3/t10-,13-,14+,16+/m1/s1.
What are the key properties of methyl 2-[(2S,3R,4R,5R)-5-(4-chlorophenyl)-4-ethenyl-3-methyloxolan-2-yl]acetate?
methyl 2-[(2S,3R,4R,5R)-5-(4-chlorophenyl)-4-ethenyl-3-methyloxolan-2-yl]acetate has a molecular weight of 294.78 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,3R,4R,5R)-5-(4-chlorophenyl)-4-ethenyl-3-methyloxolan-2-yl]acetate is sourced from PubChem (CID 177428823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).