2-O-methyl 3-O-phenacyl bicyclo[2.2.1]heptane-2,3-dicarboxylate

C18H20O5 — CID 3632817

IUPAC2-O-methyl 3-O-phenacyl bicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOC(=O)C1C2CCC(C2)C1C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C18H20O5/c1-22-17(20)15-12-7-8-13(9-12)16(15)18(21)23-10-14(19)11-5-3-2-4-6-11/h2-6,12-13,15-16H,7-10H2,1H3
InChIKeyXFUVBHSAVQVDEC-UHFFFAOYSA-N
MW316.35 g/mol
LogP2.25
Rot. Bonds5

About 2-O-methyl 3-O-phenacyl bicyclo[2.2.1]heptane-2,3-dicarboxylate

2-O-methyl 3-O-phenacyl bicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 3632817) has the molecular formula C18H20O5 and a molecular weight of 316.35 g/mol. Its IUPAC name is 2-O-methyl 3-O-phenacyl bicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-methyl 3-O-phenacyl bicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID3632817
Molecular FormulaC18H20O5
Molecular Weight316.35 g/mol
Exact Mass316.13
IUPAC Name2-O-methyl 3-O-phenacyl bicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOC(=O)C1C2CCC(C2)C1C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C18H20O5/c1-22-17(20)15-12-7-8-13(9-12)16(15)18(21)23-10-14(19)11-5-3-2-4-6-11/h2-6,12-13,15-16H,7-10H2,1H3
InChIKeyXFUVBHSAVQVDEC-UHFFFAOYSA-N
XLogP2.25
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-O-methyl 3-O-phenacyl bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of 2-O-methyl 3-O-phenacyl bicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 3632817) is 2-O-methyl 3-O-phenacyl bicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for 2-O-methyl 3-O-phenacyl bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for 2-O-methyl 3-O-phenacyl bicyclo[2.2.1]heptane-2,3-dicarboxylate is COC(=O)C1C2CCC(C2)C1C(=O)OCC(=O)c1ccccc1.
What is the InChIKey of 2-O-methyl 3-O-phenacyl bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is XFUVBHSAVQVDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O5/c1-22-17(20)15-12-7-8-13(9-12)16(15)18(21)23-10-14(19)11-5-3-2-4-6-11/h2-6,12-13,15-16H,7-10H2,1H3.
What are the key properties of 2-O-methyl 3-O-phenacyl bicyclo[2.2.1]heptane-2,3-dicarboxylate?
2-O-methyl 3-O-phenacyl bicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 316.35 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-methyl 3-O-phenacyl bicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 3632817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).