1-O-tert-butyl 3-O-methyl (3R)-6-oxo-3-phenylcyclohexene-1,3-dicarboxylate

C19H22O5 — CID 176555286

IUPAC1-O-tert-butyl 3-O-methyl (3R)-6-oxo-3-phenylcyclohexene-1,3-dicarboxylate
SMILESCOC(=O)[C@@]1(c2ccccc2)C=C(C(=O)OC(C)(C)C)C(=O)CC1
InChIInChI=1S/C19H22O5/c1-18(2,3)24-16(21)14-12-19(17(22)23-4,11-10-15(14)20)13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3/t19-/m1/s1
InChIKeyOVNNFDWVVUFGRO-LJQANCHMSA-N
MW330.38 g/mol
LogP2.73
Rot. Bonds3

About 1-O-tert-butyl 3-O-methyl (3R)-6-oxo-3-phenylcyclohexene-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl (3R)-6-oxo-3-phenylcyclohexene-1,3-dicarboxylate (PubChem CID 176555286) has the molecular formula C19H22O5 and a molecular weight of 330.38 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3R)-6-oxo-3-phenylcyclohexene-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (3R)-6-oxo-3-phenylcyclohexene-1,3-dicarboxylate
PubChem CID176555286
Molecular FormulaC19H22O5
Molecular Weight330.38 g/mol
Exact Mass330.15
IUPAC Name1-O-tert-butyl 3-O-methyl (3R)-6-oxo-3-phenylcyclohexene-1,3-dicarboxylate
SMILESCOC(=O)[C@@]1(c2ccccc2)C=C(C(=O)OC(C)(C)C)C(=O)CC1
InChIInChI=1S/C19H22O5/c1-18(2,3)24-16(21)14-12-19(17(22)23-4,11-10-15(14)20)13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3/t19-/m1/s1
InChIKeyOVNNFDWVVUFGRO-LJQANCHMSA-N
XLogP2.73
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.73
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-tert-butyl 3-O-methyl (3R)-6-oxo-3-phenylcyclohexene-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (3R)-6-oxo-3-phenylcyclohexene-1,3-dicarboxylate (CID 176555286) is 1-O-tert-butyl 3-O-methyl (3R)-6-oxo-3-phenylcyclohexene-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3R)-6-oxo-3-phenylcyclohexene-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3R)-6-oxo-3-phenylcyclohexene-1,3-dicarboxylate is COC(=O)[C@@]1(c2ccccc2)C=C(C(=O)OC(C)(C)C)C(=O)CC1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3R)-6-oxo-3-phenylcyclohexene-1,3-dicarboxylate?
The InChIKey is OVNNFDWVVUFGRO-LJQANCHMSA-N. The full InChI is InChI=1S/C19H22O5/c1-18(2,3)24-16(21)14-12-19(17(22)23-4,11-10-15(14)20)13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3/t19-/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (3R)-6-oxo-3-phenylcyclohexene-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl (3R)-6-oxo-3-phenylcyclohexene-1,3-dicarboxylate has a molecular weight of 330.38 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl (3R)-6-oxo-3-phenylcyclohexene-1,3-dicarboxylate is sourced from PubChem (CID 176555286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).