4-O,4-O-diethyl 1-O-[(1R,6R)-3-methyl-4-oxo-6-prop-1-en-2-ylcyclohex-2-en-1-yl] (1E)-hepta-1,6-diene-1,4,4-tricarboxylate

C24H32O7 — CID 71662202

IUPAC4-O,4-O-diethyl 1-O-[(1R,6R)-3-methyl-4-oxo-6-prop-1-en-2-ylcyclohex-2-en-1-yl] (1E)-hepta-1,6-diene-1,4,4-tricarboxylate
SMILESC=CCC(C/C=C/C(=O)O[C@@H]1C=C(C)C(=O)C[C@@H]1C(=C)C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C24H32O7/c1-7-12-24(22(27)29-8-2,23(28)30-9-3)13-10-11-21(26)31-20-14-17(6)19(25)15-18(20)16(4)5/h7,10-11,14,18,20H,1,4,8-9,12-13,15H2,2-3,5-6H3/b11-10+/t18-,20-/m1/s1
InChIKeySPVVIMVPXWZXBU-FKDVYQRFSA-N
MW432.51 g/mol
LogP3.64
Rot. Bonds11

About 4-O,4-O-diethyl 1-O-[(1R,6R)-3-methyl-4-oxo-6-prop-1-en-2-ylcyclohex-2-en-1-yl] (1E)-hepta-1,6-diene-1,4,4-tricarboxylate

4-O,4-O-diethyl 1-O-[(1R,6R)-3-methyl-4-oxo-6-prop-1-en-2-ylcyclohex-2-en-1-yl] (1E)-hepta-1,6-diene-1,4,4-tricarboxylate (PubChem CID 71662202) has the molecular formula C24H32O7 and a molecular weight of 432.51 g/mol. Its IUPAC name is 4-O,4-O-diethyl 1-O-[(1R,6R)-3-methyl-4-oxo-6-prop-1-en-2-ylcyclohex-2-en-1-yl] (1E)-hepta-1,6-diene-1,4,4-tricarboxylate.

Molecular Properties

Compound Name4-O,4-O-diethyl 1-O-[(1R,6R)-3-methyl-4-oxo-6-prop-1-en-2-ylcyclohex-2-en-1-yl] (1E)-hepta-1,6-diene-1,4,4-tricarboxylate
PubChem CID71662202
Molecular FormulaC24H32O7
Molecular Weight432.51 g/mol
Exact Mass432.21
IUPAC Name4-O,4-O-diethyl 1-O-[(1R,6R)-3-methyl-4-oxo-6-prop-1-en-2-ylcyclohex-2-en-1-yl] (1E)-hepta-1,6-diene-1,4,4-tricarboxylate
SMILESC=CCC(C/C=C/C(=O)O[C@@H]1C=C(C)C(=O)C[C@@H]1C(=C)C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C24H32O7/c1-7-12-24(22(27)29-8-2,23(28)30-9-3)13-10-11-21(26)31-20-14-17(6)19(25)15-18(20)16(4)5/h7,10-11,14,18,20H,1,4,8-9,12-13,15H2,2-3,5-6H3/b11-10+/t18-,20-/m1/s1
InChIKeySPVVIMVPXWZXBU-FKDVYQRFSA-N
XLogP3.64
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O,4-O-diethyl 1-O-[(1R,6R)-3-methyl-4-oxo-6-prop-1-en-2-ylcyclohex-2-en-1-yl] (1E)-hepta-1,6-diene-1,4,4-tricarboxylate?
The IUPAC name of 4-O,4-O-diethyl 1-O-[(1R,6R)-3-methyl-4-oxo-6-prop-1-en-2-ylcyclohex-2-en-1-yl] (1E)-hepta-1,6-diene-1,4,4-tricarboxylate (CID 71662202) is 4-O,4-O-diethyl 1-O-[(1R,6R)-3-methyl-4-oxo-6-prop-1-en-2-ylcyclohex-2-en-1-yl] (1E)-hepta-1,6-diene-1,4,4-tricarboxylate.
What is the SMILES notation for 4-O,4-O-diethyl 1-O-[(1R,6R)-3-methyl-4-oxo-6-prop-1-en-2-ylcyclohex-2-en-1-yl] (1E)-hepta-1,6-diene-1,4,4-tricarboxylate?
The canonical SMILES for 4-O,4-O-diethyl 1-O-[(1R,6R)-3-methyl-4-oxo-6-prop-1-en-2-ylcyclohex-2-en-1-yl] (1E)-hepta-1,6-diene-1,4,4-tricarboxylate is C=CCC(C/C=C/C(=O)O[C@@H]1C=C(C)C(=O)C[C@@H]1C(=C)C)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of 4-O,4-O-diethyl 1-O-[(1R,6R)-3-methyl-4-oxo-6-prop-1-en-2-ylcyclohex-2-en-1-yl] (1E)-hepta-1,6-diene-1,4,4-tricarboxylate?
The InChIKey is SPVVIMVPXWZXBU-FKDVYQRFSA-N. The full InChI is InChI=1S/C24H32O7/c1-7-12-24(22(27)29-8-2,23(28)30-9-3)13-10-11-21(26)31-20-14-17(6)19(25)15-18(20)16(4)5/h7,10-11,14,18,20H,1,4,8-9,12-13,15H2,2-3,5-6H3/b11-10+/t18-,20-/m1/s1.
What are the key properties of 4-O,4-O-diethyl 1-O-[(1R,6R)-3-methyl-4-oxo-6-prop-1-en-2-ylcyclohex-2-en-1-yl] (1E)-hepta-1,6-diene-1,4,4-tricarboxylate?
4-O,4-O-diethyl 1-O-[(1R,6R)-3-methyl-4-oxo-6-prop-1-en-2-ylcyclohex-2-en-1-yl] (1E)-hepta-1,6-diene-1,4,4-tricarboxylate has a molecular weight of 432.51 g/mol, XLogP of 3.64, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O,4-O-diethyl 1-O-[(1R,6R)-3-methyl-4-oxo-6-prop-1-en-2-ylcyclohex-2-en-1-yl] (1E)-hepta-1,6-diene-1,4,4-tricarboxylate is sourced from PubChem (CID 71662202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).