methyl (3S,4S,6S)-4-(4-chlorophenyl)-2-oxo-6-phenyl-6-prop-2-enyloxane-3-carboxylate

C22H21ClO4 — CID 135026926

IUPACmethyl (3S,4S,6S)-4-(4-chlorophenyl)-2-oxo-6-phenyl-6-prop-2-enyloxane-3-carboxylate
SMILESC=CC[C@@]1(c2ccccc2)C[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)OC)C(=O)O1
InChIInChI=1S/C22H21ClO4/c1-3-13-22(16-7-5-4-6-8-16)14-18(15-9-11-17(23)12-10-15)19(20(24)26-2)21(25)27-22/h3-12,18-19H,1,13-14H2,2H3/t18-,19+,22+/m1/s1
InChIKeyUXXFJQIIDJAFEU-DXIQSLLYSA-N
MW384.86 g/mol
LogP4.63
Rot. Bonds5

About methyl (3S,4S,6S)-4-(4-chlorophenyl)-2-oxo-6-phenyl-6-prop-2-enyloxane-3-carboxylate

methyl (3S,4S,6S)-4-(4-chlorophenyl)-2-oxo-6-phenyl-6-prop-2-enyloxane-3-carboxylate (PubChem CID 135026926) has the molecular formula C22H21ClO4 and a molecular weight of 384.86 g/mol. Its IUPAC name is methyl (3S,4S,6S)-4-(4-chlorophenyl)-2-oxo-6-phenyl-6-prop-2-enyloxane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S,6S)-4-(4-chlorophenyl)-2-oxo-6-phenyl-6-prop-2-enyloxane-3-carboxylate
PubChem CID135026926
Molecular FormulaC22H21ClO4
Molecular Weight384.86 g/mol
Exact Mass384.11
IUPAC Namemethyl (3S,4S,6S)-4-(4-chlorophenyl)-2-oxo-6-phenyl-6-prop-2-enyloxane-3-carboxylate
SMILESC=CC[C@@]1(c2ccccc2)C[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)OC)C(=O)O1
InChIInChI=1S/C22H21ClO4/c1-3-13-22(16-7-5-4-6-8-16)14-18(15-9-11-17(23)12-10-15)19(20(24)26-2)21(25)27-22/h3-12,18-19H,1,13-14H2,2H3/t18-,19+,22+/m1/s1
InChIKeyUXXFJQIIDJAFEU-DXIQSLLYSA-N
XLogP4.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

cis-methyl (1R,5S)-5-(4-chlorophenyl)-2-oxo-3-propylcyclopentane-1-carboxylate
CID 10565777
ethyl 4-(4-chlorophenyl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate
CID 3736836
ethyl (1S,4R,6R)-4-(4-chlorophenyl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate
CID 6579319
methyl (1S,2S,4S,5R)-2-hydroxy-2,4,5-triphenylcyclopentane-1-carboxylate
CID 101480182
methyl (1R,3S,6S)-3-(4-chlorophenyl)sulfanyl-2,4-dioxo-6-phenylcyclohexane-1-carboxylate
CID 98161938
6-phenyl-3-(2-phenylcyclopropyl)-6-prop-2-enyl-1,3-oxazinan-2-one
CID 59532358
methyl (2R,3S,4aS)-3-(4-chlorophenyl)-8-methyl-1-oxo-2,3,4,4a-tetrahydropyrido[2,1-b][1,3]benzoxazole-2-carboxylate
CID 53375447
methyl (1R,2R,5R,6S,7S)-3-(4-chlorophenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 163072195
methyl (2S,3R)-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate
CID 102364670
methyl (3S,4S)-1-benzyl-4-ethenyl-2-oxopyrrolidine-3-carboxylate
CID 10682701
methyl 4-(4-chlorophenyl)-2-oxo-6-(2-phenylethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 5461451
methyl 5-(4-chlorophenyl)-2-oxooxolane-3-carboxylate
CID 10538912

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S,6S)-4-(4-chlorophenyl)-2-oxo-6-phenyl-6-prop-2-enyloxane-3-carboxylate?
The IUPAC name of methyl (3S,4S,6S)-4-(4-chlorophenyl)-2-oxo-6-phenyl-6-prop-2-enyloxane-3-carboxylate (CID 135026926) is methyl (3S,4S,6S)-4-(4-chlorophenyl)-2-oxo-6-phenyl-6-prop-2-enyloxane-3-carboxylate.
What is the SMILES notation for methyl (3S,4S,6S)-4-(4-chlorophenyl)-2-oxo-6-phenyl-6-prop-2-enyloxane-3-carboxylate?
The canonical SMILES for methyl (3S,4S,6S)-4-(4-chlorophenyl)-2-oxo-6-phenyl-6-prop-2-enyloxane-3-carboxylate is C=CC[C@@]1(c2ccccc2)C[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)OC)C(=O)O1.
What is the InChIKey of methyl (3S,4S,6S)-4-(4-chlorophenyl)-2-oxo-6-phenyl-6-prop-2-enyloxane-3-carboxylate?
The InChIKey is UXXFJQIIDJAFEU-DXIQSLLYSA-N. The full InChI is InChI=1S/C22H21ClO4/c1-3-13-22(16-7-5-4-6-8-16)14-18(15-9-11-17(23)12-10-15)19(20(24)26-2)21(25)27-22/h3-12,18-19H,1,13-14H2,2H3/t18-,19+,22+/m1/s1.
What are the key properties of methyl (3S,4S,6S)-4-(4-chlorophenyl)-2-oxo-6-phenyl-6-prop-2-enyloxane-3-carboxylate?
methyl (3S,4S,6S)-4-(4-chlorophenyl)-2-oxo-6-phenyl-6-prop-2-enyloxane-3-carboxylate has a molecular weight of 384.86 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S,6S)-4-(4-chlorophenyl)-2-oxo-6-phenyl-6-prop-2-enyloxane-3-carboxylate is sourced from PubChem (CID 135026926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).