4-O-(5-methyl-4-oxohex-5-enyl) 8-O-[2-(2-methylprop-2-enoyloxy)ethyl] tricyclo[5.2.1.02,6]deca-3,8-diene-4,8-dicarboxylate

C25H30O7 — CID 163872952

IUPAC4-O-(5-methyl-4-oxohex-5-enyl) 8-O-[2-(2-methylprop-2-enoyloxy)ethyl] tricyclo[5.2.1.02,6]deca-3,8-diene-4,8-dicarboxylate
SMILESC=C(C)C(=O)CCCOC(=O)C1=CC2C3C=C(C(=O)OCCOC(=O)C(=C)C)C(C3)C2C1
InChIInChI=1S/C25H30O7/c1-14(2)22(26)6-5-7-30-24(28)17-12-18-16-10-20(19(18)13-17)21(11-16)25(29)32-9-8-31-23(27)15(3)4/h11-12,16,18-20H,1,3,5-10,13H2,2,4H3
InChIKeyPMKRZIYEULBFJJ-UHFFFAOYSA-N
MW442.51 g/mol
LogP3.26
Rot. Bonds11

About 4-O-(5-methyl-4-oxohex-5-enyl) 8-O-[2-(2-methylprop-2-enoyloxy)ethyl] tricyclo[5.2.1.02,6]deca-3,8-diene-4,8-dicarboxylate

4-O-(5-methyl-4-oxohex-5-enyl) 8-O-[2-(2-methylprop-2-enoyloxy)ethyl] tricyclo[5.2.1.02,6]deca-3,8-diene-4,8-dicarboxylate (PubChem CID 163872952) has the molecular formula C25H30O7 and a molecular weight of 442.51 g/mol. Its IUPAC name is 4-O-(5-methyl-4-oxohex-5-enyl) 8-O-[2-(2-methylprop-2-enoyloxy)ethyl] tricyclo[5.2.1.02,6]deca-3,8-diene-4,8-dicarboxylate.

Molecular Properties

Compound Name4-O-(5-methyl-4-oxohex-5-enyl) 8-O-[2-(2-methylprop-2-enoyloxy)ethyl] tricyclo[5.2.1.02,6]deca-3,8-diene-4,8-dicarboxylate
PubChem CID163872952
Molecular FormulaC25H30O7
Molecular Weight442.51 g/mol
Exact Mass442.20
IUPAC Name4-O-(5-methyl-4-oxohex-5-enyl) 8-O-[2-(2-methylprop-2-enoyloxy)ethyl] tricyclo[5.2.1.02,6]deca-3,8-diene-4,8-dicarboxylate
SMILESC=C(C)C(=O)CCCOC(=O)C1=CC2C3C=C(C(=O)OCCOC(=O)C(=C)C)C(C3)C2C1
InChIInChI=1S/C25H30O7/c1-14(2)22(26)6-5-7-30-24(28)17-12-18-16-10-20(19(18)13-17)21(11-16)25(29)32-9-8-31-23(27)15(3)4/h11-12,16,18-20H,1,3,5-10,13H2,2,4H3
InChIKeyPMKRZIYEULBFJJ-UHFFFAOYSA-N
XLogP3.26
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(5-methyl-4-oxohex-5-enyl) 8-O-[2-(2-methylprop-2-enoyloxy)ethyl] tricyclo[5.2.1.02,6]deca-3,8-diene-4,8-dicarboxylate?
The IUPAC name of 4-O-(5-methyl-4-oxohex-5-enyl) 8-O-[2-(2-methylprop-2-enoyloxy)ethyl] tricyclo[5.2.1.02,6]deca-3,8-diene-4,8-dicarboxylate (CID 163872952) is 4-O-(5-methyl-4-oxohex-5-enyl) 8-O-[2-(2-methylprop-2-enoyloxy)ethyl] tricyclo[5.2.1.02,6]deca-3,8-diene-4,8-dicarboxylate.
What is the SMILES notation for 4-O-(5-methyl-4-oxohex-5-enyl) 8-O-[2-(2-methylprop-2-enoyloxy)ethyl] tricyclo[5.2.1.02,6]deca-3,8-diene-4,8-dicarboxylate?
The canonical SMILES for 4-O-(5-methyl-4-oxohex-5-enyl) 8-O-[2-(2-methylprop-2-enoyloxy)ethyl] tricyclo[5.2.1.02,6]deca-3,8-diene-4,8-dicarboxylate is C=C(C)C(=O)CCCOC(=O)C1=CC2C3C=C(C(=O)OCCOC(=O)C(=C)C)C(C3)C2C1.
What is the InChIKey of 4-O-(5-methyl-4-oxohex-5-enyl) 8-O-[2-(2-methylprop-2-enoyloxy)ethyl] tricyclo[5.2.1.02,6]deca-3,8-diene-4,8-dicarboxylate?
The InChIKey is PMKRZIYEULBFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O7/c1-14(2)22(26)6-5-7-30-24(28)17-12-18-16-10-20(19(18)13-17)21(11-16)25(29)32-9-8-31-23(27)15(3)4/h11-12,16,18-20H,1,3,5-10,13H2,2,4H3.
What are the key properties of 4-O-(5-methyl-4-oxohex-5-enyl) 8-O-[2-(2-methylprop-2-enoyloxy)ethyl] tricyclo[5.2.1.02,6]deca-3,8-diene-4,8-dicarboxylate?
4-O-(5-methyl-4-oxohex-5-enyl) 8-O-[2-(2-methylprop-2-enoyloxy)ethyl] tricyclo[5.2.1.02,6]deca-3,8-diene-4,8-dicarboxylate has a molecular weight of 442.51 g/mol, XLogP of 3.26, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(5-methyl-4-oxohex-5-enyl) 8-O-[2-(2-methylprop-2-enoyloxy)ethyl] tricyclo[5.2.1.02,6]deca-3,8-diene-4,8-dicarboxylate is sourced from PubChem (CID 163872952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).