methyl (2R)-2-[4-chloro-2-(3-ethoxy-3-oxoprop-1-ynyl)phenyl]oxolane-2-carboxylate

C17H17ClO5 — CID 124565051

IUPACmethyl (2R)-2-[4-chloro-2-(3-ethoxy-3-oxoprop-1-ynyl)phenyl]oxolane-2-carboxylate
SMILESCCOC(=O)C#Cc1cc(Cl)ccc1[C@@]1(C(=O)OC)CCCO1
InChIInChI=1S/C17H17ClO5/c1-3-22-15(19)8-5-12-11-13(18)6-7-14(12)17(16(20)21-2)9-4-10-23-17/h6-7,11H,3-4,9-10H2,1-2H3/t17-/m1/s1
InChIKeyUSNZWSUCZWGMMM-QGZVFWFLSA-N
MW336.77 g/mol
LogP2.43
Rot. Bonds3

About methyl (2R)-2-[4-chloro-2-(3-ethoxy-3-oxoprop-1-ynyl)phenyl]oxolane-2-carboxylate

methyl (2R)-2-[4-chloro-2-(3-ethoxy-3-oxoprop-1-ynyl)phenyl]oxolane-2-carboxylate (PubChem CID 124565051) has the molecular formula C17H17ClO5 and a molecular weight of 336.77 g/mol. Its IUPAC name is methyl (2R)-2-[4-chloro-2-(3-ethoxy-3-oxoprop-1-ynyl)phenyl]oxolane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-2-[4-chloro-2-(3-ethoxy-3-oxoprop-1-ynyl)phenyl]oxolane-2-carboxylate
PubChem CID124565051
Molecular FormulaC17H17ClO5
Molecular Weight336.77 g/mol
Exact Mass336.08
IUPAC Namemethyl (2R)-2-[4-chloro-2-(3-ethoxy-3-oxoprop-1-ynyl)phenyl]oxolane-2-carboxylate
SMILESCCOC(=O)C#Cc1cc(Cl)ccc1[C@@]1(C(=O)OC)CCCO1
InChIInChI=1S/C17H17ClO5/c1-3-22-15(19)8-5-12-11-13(18)6-7-14(12)17(16(20)21-2)9-4-10-23-17/h6-7,11H,3-4,9-10H2,1-2H3/t17-/m1/s1
InChIKeyUSNZWSUCZWGMMM-QGZVFWFLSA-N
XLogP2.43
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.77
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[4-chloro-2-(3-ethoxy-3-oxoprop-1-ynyl)phenyl]oxolane-2-carboxylate?
The IUPAC name of methyl (2R)-2-[4-chloro-2-(3-ethoxy-3-oxoprop-1-ynyl)phenyl]oxolane-2-carboxylate (CID 124565051) is methyl (2R)-2-[4-chloro-2-(3-ethoxy-3-oxoprop-1-ynyl)phenyl]oxolane-2-carboxylate.
What is the SMILES notation for methyl (2R)-2-[4-chloro-2-(3-ethoxy-3-oxoprop-1-ynyl)phenyl]oxolane-2-carboxylate?
The canonical SMILES for methyl (2R)-2-[4-chloro-2-(3-ethoxy-3-oxoprop-1-ynyl)phenyl]oxolane-2-carboxylate is CCOC(=O)C#Cc1cc(Cl)ccc1[C@@]1(C(=O)OC)CCCO1.
What is the InChIKey of methyl (2R)-2-[4-chloro-2-(3-ethoxy-3-oxoprop-1-ynyl)phenyl]oxolane-2-carboxylate?
The InChIKey is USNZWSUCZWGMMM-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H17ClO5/c1-3-22-15(19)8-5-12-11-13(18)6-7-14(12)17(16(20)21-2)9-4-10-23-17/h6-7,11H,3-4,9-10H2,1-2H3/t17-/m1/s1.
What are the key properties of methyl (2R)-2-[4-chloro-2-(3-ethoxy-3-oxoprop-1-ynyl)phenyl]oxolane-2-carboxylate?
methyl (2R)-2-[4-chloro-2-(3-ethoxy-3-oxoprop-1-ynyl)phenyl]oxolane-2-carboxylate has a molecular weight of 336.77 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[4-chloro-2-(3-ethoxy-3-oxoprop-1-ynyl)phenyl]oxolane-2-carboxylate is sourced from PubChem (CID 124565051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).