(4-methoxycarbonylphenyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C18H20O6 — CID 2984645

IUPAC(4-methoxycarbonylphenyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)C23CCC(C)(C(=O)O2)C3(C)C)cc1
InChIInChI=1S/C18H20O6/c1-16(2)17(3)9-10-18(16,24-14(17)20)15(21)23-12-7-5-11(6-8-12)13(19)22-4/h5-8H,9-10H2,1-4H3
InChIKeyHNVWKUVHPFSVSU-UHFFFAOYSA-N
MW332.35 g/mol
LogP2.50
Rot. Bonds3

About (4-methoxycarbonylphenyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

(4-methoxycarbonylphenyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 2984645) has the molecular formula C18H20O6 and a molecular weight of 332.35 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID2984645
Molecular FormulaC18H20O6
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Name(4-methoxycarbonylphenyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)C23CCC(C)(C(=O)O2)C3(C)C)cc1
InChIInChI=1S/C18H20O6/c1-16(2)17(3)9-10-18(16,24-14(17)20)15(21)23-12-7-5-11(6-8-12)13(19)22-4/h5-8H,9-10H2,1-4H3
InChIKeyHNVWKUVHPFSVSU-UHFFFAOYSA-N
XLogP2.50
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of (4-methoxycarbonylphenyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 2984645) is (4-methoxycarbonylphenyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for (4-methoxycarbonylphenyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for (4-methoxycarbonylphenyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is COC(=O)c1ccc(OC(=O)C23CCC(C)(C(=O)O2)C3(C)C)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is HNVWKUVHPFSVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O6/c1-16(2)17(3)9-10-18(16,24-14(17)20)15(21)23-12-7-5-11(6-8-12)13(19)22-4/h5-8H,9-10H2,1-4H3.
What are the key properties of (4-methoxycarbonylphenyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
(4-methoxycarbonylphenyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 332.35 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 2984645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).