(1R,5R,7S)-3-benzoyl-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione

C28H34O4 — CID 91935762

IUPAC(1R,5R,7S)-3-benzoyl-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
SMILESCC(C)=CC[C@H]1C[C@@]2(CC=C(C)C)C(=O)C(C(=O)c3ccccc3)C(=O)[C@H](C2=O)C1(C)C
InChIInChI=1S/C28H34O4/c1-17(2)12-13-20-16-28(15-14-18(3)4)25(31)21(23(29)19-10-8-7-9-11-19)24(30)22(26(28)32)27(20,5)6/h7-12,14,20-22H,13,15-16H2,1-6H3/t20-,21?,22+,28-/m0/s1
InChIKeyPTCOLJKOGFHHJG-YNRHEBQASA-N
MW434.58 g/mol
LogP5.57
Rot. Bonds6

About (1R,5R,7S)-3-benzoyl-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione

(1R,5R,7S)-3-benzoyl-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione (PubChem CID 91935762) has the molecular formula C28H34O4 and a molecular weight of 434.58 g/mol. Its IUPAC name is (1R,5R,7S)-3-benzoyl-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione.

Molecular Properties

Compound Name(1R,5R,7S)-3-benzoyl-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
PubChem CID91935762
Molecular FormulaC28H34O4
Molecular Weight434.58 g/mol
Exact Mass434.25
IUPAC Name(1R,5R,7S)-3-benzoyl-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
SMILESCC(C)=CC[C@H]1C[C@@]2(CC=C(C)C)C(=O)C(C(=O)c3ccccc3)C(=O)[C@H](C2=O)C1(C)C
InChIInChI=1S/C28H34O4/c1-17(2)12-13-20-16-28(15-14-18(3)4)25(31)21(23(29)19-10-8-7-9-11-19)24(30)22(26(28)32)27(20,5)6/h7-12,14,20-22H,13,15-16H2,1-6H3/t20-,21?,22+,28-/m0/s1
InChIKeyPTCOLJKOGFHHJG-YNRHEBQASA-N
XLogP5.57
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 55.57
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'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,7S)-3-benzoyl-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?
The IUPAC name of (1R,5R,7S)-3-benzoyl-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione (CID 91935762) is (1R,5R,7S)-3-benzoyl-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione.
What is the SMILES notation for (1R,5R,7S)-3-benzoyl-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?
The canonical SMILES for (1R,5R,7S)-3-benzoyl-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione is CC(C)=CC[C@H]1C[C@@]2(CC=C(C)C)C(=O)C(C(=O)c3ccccc3)C(=O)[C@H](C2=O)C1(C)C.
What is the InChIKey of (1R,5R,7S)-3-benzoyl-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?
The InChIKey is PTCOLJKOGFHHJG-YNRHEBQASA-N. The full InChI is InChI=1S/C28H34O4/c1-17(2)12-13-20-16-28(15-14-18(3)4)25(31)21(23(29)19-10-8-7-9-11-19)24(30)22(26(28)32)27(20,5)6/h7-12,14,20-22H,13,15-16H2,1-6H3/t20-,21?,22+,28-/m0/s1.
What are the key properties of (1R,5R,7S)-3-benzoyl-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?
(1R,5R,7S)-3-benzoyl-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione has a molecular weight of 434.58 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,7S)-3-benzoyl-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione is sourced from PubChem (CID 91935762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).