1,7,7-trimethyl-3-(3-phenylpropyl)-3-[4,7,7-trimethyl-3-oxo-2-(3-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one

C38H50O2 — CID 2750794

IUPAC1,7,7-trimethyl-3-(3-phenylpropyl)-3-[4,7,7-trimethyl-3-oxo-2-(3-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(C1(C)C)C(CCCc1ccccc1)(C1(CCCc3ccccc3)C(=O)C3(C)CCC1C3(C)C)C2=O
InChIInChI=1S/C38H50O2/c1-33(2)29-21-25-35(33,5)31(39)37(29,23-13-19-27-15-9-7-10-16-27)38(24-14-20-28-17-11-8-12-18-28)30-22-26-36(6,32(38)40)34(30,3)4/h7-12,15-18,29-30H,13-14,19-26H2,1-6H3
InChIKeyKAWVUHXMUIOISQ-UHFFFAOYSA-N
MW538.82 g/mol
LogP9.06
Rot. Bonds9

About 1,7,7-trimethyl-3-(3-phenylpropyl)-3-[4,7,7-trimethyl-3-oxo-2-(3-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one

1,7,7-trimethyl-3-(3-phenylpropyl)-3-[4,7,7-trimethyl-3-oxo-2-(3-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one (PubChem CID 2750794) has the molecular formula C38H50O2 and a molecular weight of 538.82 g/mol. Its IUPAC name is 1,7,7-trimethyl-3-(3-phenylpropyl)-3-[4,7,7-trimethyl-3-oxo-2-(3-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name1,7,7-trimethyl-3-(3-phenylpropyl)-3-[4,7,7-trimethyl-3-oxo-2-(3-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one
PubChem CID2750794
Molecular FormulaC38H50O2
Molecular Weight538.82 g/mol
Exact Mass538.38
IUPAC Name1,7,7-trimethyl-3-(3-phenylpropyl)-3-[4,7,7-trimethyl-3-oxo-2-(3-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(C1(C)C)C(CCCc1ccccc1)(C1(CCCc3ccccc3)C(=O)C3(C)CCC1C3(C)C)C2=O
InChIInChI=1S/C38H50O2/c1-33(2)29-21-25-35(33,5)31(39)37(29,23-13-19-27-15-9-7-10-16-27)38(24-14-20-28-17-11-8-12-18-28)30-22-26-36(6,32(38)40)34(30,3)4/h7-12,15-18,29-30H,13-14,19-26H2,1-6H3
InChIKeyKAWVUHXMUIOISQ-UHFFFAOYSA-N
XLogP9.06
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.82
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1,7,7-trimethyl-3-(3-phenylpropyl)-3-[4,7,7-trimethyl-3-oxo-2-(3-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]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-phenylpropyl)-3-[4,7,7-trimethyl-3-oxo-2-(3-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one?
The IUPAC name of 1,7,7-trimethyl-3-(3-phenylpropyl)-3-[4,7,7-trimethyl-3-oxo-2-(3-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one (CID 2750794) is 1,7,7-trimethyl-3-(3-phenylpropyl)-3-[4,7,7-trimethyl-3-oxo-2-(3-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 1,7,7-trimethyl-3-(3-phenylpropyl)-3-[4,7,7-trimethyl-3-oxo-2-(3-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 1,7,7-trimethyl-3-(3-phenylpropyl)-3-[4,7,7-trimethyl-3-oxo-2-(3-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one is CC12CCC(C1(C)C)C(CCCc1ccccc1)(C1(CCCc3ccccc3)C(=O)C3(C)CCC1C3(C)C)C2=O.
What is the InChIKey of 1,7,7-trimethyl-3-(3-phenylpropyl)-3-[4,7,7-trimethyl-3-oxo-2-(3-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one?
The InChIKey is KAWVUHXMUIOISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50O2/c1-33(2)29-21-25-35(33,5)31(39)37(29,23-13-19-27-15-9-7-10-16-27)38(24-14-20-28-17-11-8-12-18-28)30-22-26-36(6,32(38)40)34(30,3)4/h7-12,15-18,29-30H,13-14,19-26H2,1-6H3.
What are the key properties of 1,7,7-trimethyl-3-(3-phenylpropyl)-3-[4,7,7-trimethyl-3-oxo-2-(3-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one?
1,7,7-trimethyl-3-(3-phenylpropyl)-3-[4,7,7-trimethyl-3-oxo-2-(3-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one has a molecular weight of 538.82 g/mol, XLogP of 9.06, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7,7-trimethyl-3-(3-phenylpropyl)-3-[4,7,7-trimethyl-3-oxo-2-(3-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 2750794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).