(1R,5R,7R,9R,11S)-9-benzoyl-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)tetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione

C30H36O4 — CID 102139162

IUPAC(1R,5R,7R,9R,11S)-9-benzoyl-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)tetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione
SMILESCC(C)=CC[C@]12C[C@H]3C[C@@H]4C(C)(C)CC[C@@]4(C1=O)C(=O)[C@](C(=O)c1ccccc1)(C2=O)C3(C)C
InChIInChI=1S/C30H36O4/c1-18(2)12-13-28-17-20-16-21-26(3,4)14-15-29(21,23(28)32)25(34)30(24(28)33,27(20,5)6)22(31)19-10-8-7-9-11-19/h7-12,20-21H,13-17H2,1-6H3/t20-,21-,28+,29-,30+/m1/s1
InChIKeyLKIFHVGNUAWISW-MNXVISAMSA-N
MW460.61 g/mol
LogP5.79
Rot. Bonds4

About (1R,5R,7R,9R,11S)-9-benzoyl-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)tetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione

(1R,5R,7R,9R,11S)-9-benzoyl-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)tetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione (PubChem CID 102139162) has the molecular formula C30H36O4 and a molecular weight of 460.61 g/mol. Its IUPAC name is (1R,5R,7R,9R,11S)-9-benzoyl-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)tetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione.

Molecular Properties

Compound Name(1R,5R,7R,9R,11S)-9-benzoyl-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)tetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione
PubChem CID102139162
Molecular FormulaC30H36O4
Molecular Weight460.61 g/mol
Exact Mass460.26
IUPAC Name(1R,5R,7R,9R,11S)-9-benzoyl-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)tetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione
SMILESCC(C)=CC[C@]12C[C@H]3C[C@@H]4C(C)(C)CC[C@@]4(C1=O)C(=O)[C@](C(=O)c1ccccc1)(C2=O)C3(C)C
InChIInChI=1S/C30H36O4/c1-18(2)12-13-28-17-20-16-21-26(3,4)14-15-29(21,23(28)32)25(34)30(24(28)33,27(20,5)6)22(31)19-10-8-7-9-11-19/h7-12,20-21H,13-17H2,1-6H3/t20-,21-,28+,29-,30+/m1/s1
InChIKeyLKIFHVGNUAWISW-MNXVISAMSA-N
XLogP5.79
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.61
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,5R,7R,9R,11S)-9-benzoyl-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)tetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,7R,9R,11S)-9-benzoyl-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)tetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione?
The IUPAC name of (1R,5R,7R,9R,11S)-9-benzoyl-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)tetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione (CID 102139162) is (1R,5R,7R,9R,11S)-9-benzoyl-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)tetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione.
What is the SMILES notation for (1R,5R,7R,9R,11S)-9-benzoyl-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)tetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione?
The canonical SMILES for (1R,5R,7R,9R,11S)-9-benzoyl-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)tetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione is CC(C)=CC[C@]12C[C@H]3C[C@@H]4C(C)(C)CC[C@@]4(C1=O)C(=O)[C@](C(=O)c1ccccc1)(C2=O)C3(C)C.
What is the InChIKey of (1R,5R,7R,9R,11S)-9-benzoyl-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)tetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione?
The InChIKey is LKIFHVGNUAWISW-MNXVISAMSA-N. The full InChI is InChI=1S/C30H36O4/c1-18(2)12-13-28-17-20-16-21-26(3,4)14-15-29(21,23(28)32)25(34)30(24(28)33,27(20,5)6)22(31)19-10-8-7-9-11-19/h7-12,20-21H,13-17H2,1-6H3/t20-,21-,28+,29-,30+/m1/s1.
What are the key properties of (1R,5R,7R,9R,11S)-9-benzoyl-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)tetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione?
(1R,5R,7R,9R,11S)-9-benzoyl-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)tetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione has a molecular weight of 460.61 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,7R,9R,11S)-9-benzoyl-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)tetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione is sourced from PubChem (CID 102139162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).