diethyl 2-[(3R)-3-(4-chlorophenyl)oxolane-3-carbonyl]propanedioate

C18H21ClO6 — CID 124565047

IUPACdiethyl 2-[(3R)-3-(4-chlorophenyl)oxolane-3-carbonyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(=O)[C@@]1(c2ccc(Cl)cc2)CCOC1
InChIInChI=1S/C18H21ClO6/c1-3-24-16(21)14(17(22)25-4-2)15(20)18(9-10-23-11-18)12-5-7-13(19)8-6-12/h5-8,14H,3-4,9-11H2,1-2H3/t18-/m0/s1
InChIKeyXIOBUPDVTMGLGR-SFHVURJKSA-N
MW368.81 g/mol
LogP2.31
Rot. Bonds7

About diethyl 2-[(3R)-3-(4-chlorophenyl)oxolane-3-carbonyl]propanedioate

diethyl 2-[(3R)-3-(4-chlorophenyl)oxolane-3-carbonyl]propanedioate (PubChem CID 124565047) has the molecular formula C18H21ClO6 and a molecular weight of 368.81 g/mol. Its IUPAC name is diethyl 2-[(3R)-3-(4-chlorophenyl)oxolane-3-carbonyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(3R)-3-(4-chlorophenyl)oxolane-3-carbonyl]propanedioate
PubChem CID124565047
Molecular FormulaC18H21ClO6
Molecular Weight368.81 g/mol
Exact Mass368.10
IUPAC Namediethyl 2-[(3R)-3-(4-chlorophenyl)oxolane-3-carbonyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(=O)[C@@]1(c2ccc(Cl)cc2)CCOC1
InChIInChI=1S/C18H21ClO6/c1-3-24-16(21)14(17(22)25-4-2)15(20)18(9-10-23-11-18)12-5-7-13(19)8-6-12/h5-8,14H,3-4,9-11H2,1-2H3/t18-/m0/s1
InChIKeyXIOBUPDVTMGLGR-SFHVURJKSA-N
XLogP2.31
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.81
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3R)-3-(4-chlorophenyl)oxolane-3-carbonyl]propanedioate?
The IUPAC name of diethyl 2-[(3R)-3-(4-chlorophenyl)oxolane-3-carbonyl]propanedioate (CID 124565047) is diethyl 2-[(3R)-3-(4-chlorophenyl)oxolane-3-carbonyl]propanedioate.
What is the SMILES notation for diethyl 2-[(3R)-3-(4-chlorophenyl)oxolane-3-carbonyl]propanedioate?
The canonical SMILES for diethyl 2-[(3R)-3-(4-chlorophenyl)oxolane-3-carbonyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(=O)[C@@]1(c2ccc(Cl)cc2)CCOC1.
What is the InChIKey of diethyl 2-[(3R)-3-(4-chlorophenyl)oxolane-3-carbonyl]propanedioate?
The InChIKey is XIOBUPDVTMGLGR-SFHVURJKSA-N. The full InChI is InChI=1S/C18H21ClO6/c1-3-24-16(21)14(17(22)25-4-2)15(20)18(9-10-23-11-18)12-5-7-13(19)8-6-12/h5-8,14H,3-4,9-11H2,1-2H3/t18-/m0/s1.
What are the key properties of diethyl 2-[(3R)-3-(4-chlorophenyl)oxolane-3-carbonyl]propanedioate?
diethyl 2-[(3R)-3-(4-chlorophenyl)oxolane-3-carbonyl]propanedioate has a molecular weight of 368.81 g/mol, XLogP of 2.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3R)-3-(4-chlorophenyl)oxolane-3-carbonyl]propanedioate is sourced from PubChem (CID 124565047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).