1,7,7-trimethyl-3-[3-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonyl)benzoyl]bicyclo[2.2.1]heptan-2-one

C28H34O4 — CID 102347570

IUPAC1,7,7-trimethyl-3-[3-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonyl)benzoyl]bicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(C(C(=O)c3cccc(C(=O)C4C(=O)C5(C)CCC4C5(C)C)c3)C1=O)C2(C)C
InChIInChI=1S/C28H34O4/c1-25(2)17-10-12-27(25,5)23(31)19(17)21(29)15-8-7-9-16(14-15)22(30)20-18-11-13-28(6,24(20)32)26(18,3)4/h7-9,14,17-20H,10-13H2,1-6H3
InChIKeyKTQGPCOHHOCUDE-UHFFFAOYSA-N
MW434.58 g/mol
LogP5.33
Rot. Bonds4

About 1,7,7-trimethyl-3-[3-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonyl)benzoyl]bicyclo[2.2.1]heptan-2-one

1,7,7-trimethyl-3-[3-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonyl)benzoyl]bicyclo[2.2.1]heptan-2-one (PubChem CID 102347570) has the molecular formula C28H34O4 and a molecular weight of 434.58 g/mol. Its IUPAC name is 1,7,7-trimethyl-3-[3-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonyl)benzoyl]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name1,7,7-trimethyl-3-[3-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonyl)benzoyl]bicyclo[2.2.1]heptan-2-one
PubChem CID102347570
Molecular FormulaC28H34O4
Molecular Weight434.58 g/mol
Exact Mass434.25
IUPAC Name1,7,7-trimethyl-3-[3-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonyl)benzoyl]bicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(C(C(=O)c3cccc(C(=O)C4C(=O)C5(C)CCC4C5(C)C)c3)C1=O)C2(C)C
InChIInChI=1S/C28H34O4/c1-25(2)17-10-12-27(25,5)23(31)19(17)21(29)15-8-7-9-16(14-15)22(30)20-18-11-13-28(6,24(20)32)26(18,3)4/h7-9,14,17-20H,10-13H2,1-6H3
InChIKeyKTQGPCOHHOCUDE-UHFFFAOYSA-N
XLogP5.33
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,7,7-trimethyl-3-[3-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonyl)benzoyl]bicyclo[2.2.1]heptan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,7,7-trimethyl-3-[3-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonyl)benzoyl]bicyclo[2.2.1]heptan-2-one?
The IUPAC name of 1,7,7-trimethyl-3-[3-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonyl)benzoyl]bicyclo[2.2.1]heptan-2-one (CID 102347570) is 1,7,7-trimethyl-3-[3-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonyl)benzoyl]bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 1,7,7-trimethyl-3-[3-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonyl)benzoyl]bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 1,7,7-trimethyl-3-[3-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonyl)benzoyl]bicyclo[2.2.1]heptan-2-one is CC12CCC(C(C(=O)c3cccc(C(=O)C4C(=O)C5(C)CCC4C5(C)C)c3)C1=O)C2(C)C.
What is the InChIKey of 1,7,7-trimethyl-3-[3-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonyl)benzoyl]bicyclo[2.2.1]heptan-2-one?
The InChIKey is KTQGPCOHHOCUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O4/c1-25(2)17-10-12-27(25,5)23(31)19(17)21(29)15-8-7-9-16(14-15)22(30)20-18-11-13-28(6,24(20)32)26(18,3)4/h7-9,14,17-20H,10-13H2,1-6H3.
What are the key properties of 1,7,7-trimethyl-3-[3-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonyl)benzoyl]bicyclo[2.2.1]heptan-2-one?
1,7,7-trimethyl-3-[3-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonyl)benzoyl]bicyclo[2.2.1]heptan-2-one has a molecular weight of 434.58 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7,7-trimethyl-3-[3-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonyl)benzoyl]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 102347570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).