methyl 2,10-dimethyl-5-(2-methyloctanoyl)-4-oxo-3,11-dioxatricyclo[6.4.0.02,6]dodeca-5,7,9-triene-7-carboxylate

C23H30O6 — CID 85081179

IUPACmethyl 2,10-dimethyl-5-(2-methyloctanoyl)-4-oxo-3,11-dioxatricyclo[6.4.0.02,6]dodeca-5,7,9-triene-7-carboxylate
SMILESCCCCCCC(C)C(=O)C1=C2C(C(=O)OC)=C3C=C(C)OCC3C2(C)OC1=O
InChIInChI=1S/C23H30O6/c1-6-7-8-9-10-13(2)20(24)18-19-17(21(25)27-5)15-11-14(3)28-12-16(15)23(19,4)29-22(18)26/h11,13,16H,6-10,12H2,1-5H3
InChIKeyUMDDQZKJZQPILY-UHFFFAOYSA-N
MW402.49 g/mol
LogP3.81
Rot. Bonds8

About methyl 2,10-dimethyl-5-(2-methyloctanoyl)-4-oxo-3,11-dioxatricyclo[6.4.0.02,6]dodeca-5,7,9-triene-7-carboxylate

methyl 2,10-dimethyl-5-(2-methyloctanoyl)-4-oxo-3,11-dioxatricyclo[6.4.0.02,6]dodeca-5,7,9-triene-7-carboxylate (PubChem CID 85081179) has the molecular formula C23H30O6 and a molecular weight of 402.49 g/mol. Its IUPAC name is methyl 2,10-dimethyl-5-(2-methyloctanoyl)-4-oxo-3,11-dioxatricyclo[6.4.0.02,6]dodeca-5,7,9-triene-7-carboxylate.

Molecular Properties

Compound Namemethyl 2,10-dimethyl-5-(2-methyloctanoyl)-4-oxo-3,11-dioxatricyclo[6.4.0.02,6]dodeca-5,7,9-triene-7-carboxylate
PubChem CID85081179
Molecular FormulaC23H30O6
Molecular Weight402.49 g/mol
Exact Mass402.20
IUPAC Namemethyl 2,10-dimethyl-5-(2-methyloctanoyl)-4-oxo-3,11-dioxatricyclo[6.4.0.02,6]dodeca-5,7,9-triene-7-carboxylate
SMILESCCCCCCC(C)C(=O)C1=C2C(C(=O)OC)=C3C=C(C)OCC3C2(C)OC1=O
InChIInChI=1S/C23H30O6/c1-6-7-8-9-10-13(2)20(24)18-19-17(21(25)27-5)15-11-14(3)28-12-16(15)23(19,4)29-22(18)26/h11,13,16H,6-10,12H2,1-5H3
InChIKeyUMDDQZKJZQPILY-UHFFFAOYSA-N
XLogP3.81
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2,10-dimethyl-5-(2-methyloctanoyl)-4-oxo-3,11-dioxatricyclo[6.4.0.02,6]dodeca-5,7,9-triene-7-carboxylate?
The IUPAC name of methyl 2,10-dimethyl-5-(2-methyloctanoyl)-4-oxo-3,11-dioxatricyclo[6.4.0.02,6]dodeca-5,7,9-triene-7-carboxylate (CID 85081179) is methyl 2,10-dimethyl-5-(2-methyloctanoyl)-4-oxo-3,11-dioxatricyclo[6.4.0.02,6]dodeca-5,7,9-triene-7-carboxylate.
What is the SMILES notation for methyl 2,10-dimethyl-5-(2-methyloctanoyl)-4-oxo-3,11-dioxatricyclo[6.4.0.02,6]dodeca-5,7,9-triene-7-carboxylate?
The canonical SMILES for methyl 2,10-dimethyl-5-(2-methyloctanoyl)-4-oxo-3,11-dioxatricyclo[6.4.0.02,6]dodeca-5,7,9-triene-7-carboxylate is CCCCCCC(C)C(=O)C1=C2C(C(=O)OC)=C3C=C(C)OCC3C2(C)OC1=O.
What is the InChIKey of methyl 2,10-dimethyl-5-(2-methyloctanoyl)-4-oxo-3,11-dioxatricyclo[6.4.0.02,6]dodeca-5,7,9-triene-7-carboxylate?
The InChIKey is UMDDQZKJZQPILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O6/c1-6-7-8-9-10-13(2)20(24)18-19-17(21(25)27-5)15-11-14(3)28-12-16(15)23(19,4)29-22(18)26/h11,13,16H,6-10,12H2,1-5H3.
What are the key properties of methyl 2,10-dimethyl-5-(2-methyloctanoyl)-4-oxo-3,11-dioxatricyclo[6.4.0.02,6]dodeca-5,7,9-triene-7-carboxylate?
methyl 2,10-dimethyl-5-(2-methyloctanoyl)-4-oxo-3,11-dioxatricyclo[6.4.0.02,6]dodeca-5,7,9-triene-7-carboxylate has a molecular weight of 402.49 g/mol, XLogP of 3.81, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,10-dimethyl-5-(2-methyloctanoyl)-4-oxo-3,11-dioxatricyclo[6.4.0.02,6]dodeca-5,7,9-triene-7-carboxylate is sourced from PubChem (CID 85081179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).