2-O-ethyl 4-O-methyl (2R,3S,4S)-5-oxo-3-phenyl-4-prop-2-enyloxolane-2,4-dicarboxylate

C18H20O6 — CID 102313099

IUPAC2-O-ethyl 4-O-methyl (2R,3S,4S)-5-oxo-3-phenyl-4-prop-2-enyloxolane-2,4-dicarboxylate
SMILESC=CC[C@]1(C(=O)OC)C(=O)O[C@@H](C(=O)OCC)[C@H]1c1ccccc1
InChIInChI=1S/C18H20O6/c1-4-11-18(16(20)22-3)13(12-9-7-6-8-10-12)14(24-17(18)21)15(19)23-5-2/h4,6-10,13-14H,1,5,11H2,2-3H3/t13-,14-,18+/m1/s1
InChIKeyJJHVMLMQMOCMQR-LBTNJELSSA-N
MW332.35 g/mol
LogP1.99
Rot. Bonds6

About 2-O-ethyl 4-O-methyl (2R,3S,4S)-5-oxo-3-phenyl-4-prop-2-enyloxolane-2,4-dicarboxylate

2-O-ethyl 4-O-methyl (2R,3S,4S)-5-oxo-3-phenyl-4-prop-2-enyloxolane-2,4-dicarboxylate (PubChem CID 102313099) has the molecular formula C18H20O6 and a molecular weight of 332.35 g/mol. Its IUPAC name is 2-O-ethyl 4-O-methyl (2R,3S,4S)-5-oxo-3-phenyl-4-prop-2-enyloxolane-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-methyl (2R,3S,4S)-5-oxo-3-phenyl-4-prop-2-enyloxolane-2,4-dicarboxylate
PubChem CID102313099
Molecular FormulaC18H20O6
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Name2-O-ethyl 4-O-methyl (2R,3S,4S)-5-oxo-3-phenyl-4-prop-2-enyloxolane-2,4-dicarboxylate
SMILESC=CC[C@]1(C(=O)OC)C(=O)O[C@@H](C(=O)OCC)[C@H]1c1ccccc1
InChIInChI=1S/C18H20O6/c1-4-11-18(16(20)22-3)13(12-9-7-6-8-10-12)14(24-17(18)21)15(19)23-5-2/h4,6-10,13-14H,1,5,11H2,2-3H3/t13-,14-,18+/m1/s1
InChIKeyJJHVMLMQMOCMQR-LBTNJELSSA-N
XLogP1.99
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-methyl (2R,3S,4S)-5-oxo-3-phenyl-4-prop-2-enyloxolane-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-methyl (2R,3S,4S)-5-oxo-3-phenyl-4-prop-2-enyloxolane-2,4-dicarboxylate (CID 102313099) is 2-O-ethyl 4-O-methyl (2R,3S,4S)-5-oxo-3-phenyl-4-prop-2-enyloxolane-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-methyl (2R,3S,4S)-5-oxo-3-phenyl-4-prop-2-enyloxolane-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-methyl (2R,3S,4S)-5-oxo-3-phenyl-4-prop-2-enyloxolane-2,4-dicarboxylate is C=CC[C@]1(C(=O)OC)C(=O)O[C@@H](C(=O)OCC)[C@H]1c1ccccc1.
What is the InChIKey of 2-O-ethyl 4-O-methyl (2R,3S,4S)-5-oxo-3-phenyl-4-prop-2-enyloxolane-2,4-dicarboxylate?
The InChIKey is JJHVMLMQMOCMQR-LBTNJELSSA-N. The full InChI is InChI=1S/C18H20O6/c1-4-11-18(16(20)22-3)13(12-9-7-6-8-10-12)14(24-17(18)21)15(19)23-5-2/h4,6-10,13-14H,1,5,11H2,2-3H3/t13-,14-,18+/m1/s1.
What are the key properties of 2-O-ethyl 4-O-methyl (2R,3S,4S)-5-oxo-3-phenyl-4-prop-2-enyloxolane-2,4-dicarboxylate?
2-O-ethyl 4-O-methyl (2R,3S,4S)-5-oxo-3-phenyl-4-prop-2-enyloxolane-2,4-dicarboxylate has a molecular weight of 332.35 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 4-O-methyl (2R,3S,4S)-5-oxo-3-phenyl-4-prop-2-enyloxolane-2,4-dicarboxylate is sourced from PubChem (CID 102313099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).