1-O-benzyl 3-O-methyl (3R)-3-methyl-6-oxocyclohexene-1,3-dicarboxylate

C17H18O5 — CID 176555322

IUPAC1-O-benzyl 3-O-methyl (3R)-3-methyl-6-oxocyclohexene-1,3-dicarboxylate
SMILESCOC(=O)[C@@]1(C)C=C(C(=O)OCc2ccccc2)C(=O)CC1
InChIInChI=1S/C17H18O5/c1-17(16(20)21-2)9-8-14(18)13(10-17)15(19)22-11-12-6-4-3-5-7-12/h3-7,10H,8-9,11H2,1-2H3/t17-/m1/s1
InChIKeyWJFMIDVYBXNKQL-QGZVFWFLSA-N
MW302.33 g/mol
LogP2.20
Rot. Bonds4

About 1-O-benzyl 3-O-methyl (3R)-3-methyl-6-oxocyclohexene-1,3-dicarboxylate

1-O-benzyl 3-O-methyl (3R)-3-methyl-6-oxocyclohexene-1,3-dicarboxylate (PubChem CID 176555322) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is 1-O-benzyl 3-O-methyl (3R)-3-methyl-6-oxocyclohexene-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-methyl (3R)-3-methyl-6-oxocyclohexene-1,3-dicarboxylate
PubChem CID176555322
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Name1-O-benzyl 3-O-methyl (3R)-3-methyl-6-oxocyclohexene-1,3-dicarboxylate
SMILESCOC(=O)[C@@]1(C)C=C(C(=O)OCc2ccccc2)C(=O)CC1
InChIInChI=1S/C17H18O5/c1-17(16(20)21-2)9-8-14(18)13(10-17)15(19)22-11-12-6-4-3-5-7-12/h3-7,10H,8-9,11H2,1-2H3/t17-/m1/s1
InChIKeyWJFMIDVYBXNKQL-QGZVFWFLSA-N
XLogP2.20
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O-methyl (3R)-3-methyl-6-oxocyclohexene-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-methyl (3R)-3-methyl-6-oxocyclohexene-1,3-dicarboxylate (CID 176555322) is 1-O-benzyl 3-O-methyl (3R)-3-methyl-6-oxocyclohexene-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-methyl (3R)-3-methyl-6-oxocyclohexene-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-methyl (3R)-3-methyl-6-oxocyclohexene-1,3-dicarboxylate is COC(=O)[C@@]1(C)C=C(C(=O)OCc2ccccc2)C(=O)CC1.
What is the InChIKey of 1-O-benzyl 3-O-methyl (3R)-3-methyl-6-oxocyclohexene-1,3-dicarboxylate?
The InChIKey is WJFMIDVYBXNKQL-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H18O5/c1-17(16(20)21-2)9-8-14(18)13(10-17)15(19)22-11-12-6-4-3-5-7-12/h3-7,10H,8-9,11H2,1-2H3/t17-/m1/s1.
What are the key properties of 1-O-benzyl 3-O-methyl (3R)-3-methyl-6-oxocyclohexene-1,3-dicarboxylate?
1-O-benzyl 3-O-methyl (3R)-3-methyl-6-oxocyclohexene-1,3-dicarboxylate has a molecular weight of 302.33 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 3-O-methyl (3R)-3-methyl-6-oxocyclohexene-1,3-dicarboxylate is sourced from PubChem (CID 176555322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).