(1S,5S,7S)-3-benzoyl-4-methoxy-8,8-dimethyl-1,5-bis(3-methylbut-2-enyl)-7-(4,4,4-trifluorobutyl)bicyclo[3.3.1]non-3-ene-2,9-dione

C33H41F3O4 — CID 122197253

IUPAC(1S,5S,7S)-3-benzoyl-4-methoxy-8,8-dimethyl-1,5-bis(3-methylbut-2-enyl)-7-(4,4,4-trifluorobutyl)bicyclo[3.3.1]non-3-ene-2,9-dione
SMILESCOC1=C(C(=O)c2ccccc2)C(=O)[C@]2(CC=C(C)C)C(=O)[C@@]1(CC=C(C)C)C[C@H](CCCC(F)(F)F)C2(C)C
InChIInChI=1S/C33H41F3O4/c1-21(2)15-18-31-20-24(14-11-17-33(34,35)36)30(5,6)32(29(31)39,19-16-22(3)4)27(38)25(28(31)40-7)26(37)23-12-9-8-10-13-23/h8-10,12-13,15-16,24H,11,14,17-20H2,1-7H3/t24-,31-,32+/m0/s1
InChIKeyOQEMHEPXWZDOPP-JPBRBXQBSA-N
MW558.68 g/mol
LogP8.39
Rot. Bonds10

About (1S,5S,7S)-3-benzoyl-4-methoxy-8,8-dimethyl-1,5-bis(3-methylbut-2-enyl)-7-(4,4,4-trifluorobutyl)bicyclo[3.3.1]non-3-ene-2,9-dione

(1S,5S,7S)-3-benzoyl-4-methoxy-8,8-dimethyl-1,5-bis(3-methylbut-2-enyl)-7-(4,4,4-trifluorobutyl)bicyclo[3.3.1]non-3-ene-2,9-dione (PubChem CID 122197253) has the molecular formula C33H41F3O4 and a molecular weight of 558.68 g/mol. Its IUPAC name is (1S,5S,7S)-3-benzoyl-4-methoxy-8,8-dimethyl-1,5-bis(3-methylbut-2-enyl)-7-(4,4,4-trifluorobutyl)bicyclo[3.3.1]non-3-ene-2,9-dione.

Molecular Properties

Compound Name(1S,5S,7S)-3-benzoyl-4-methoxy-8,8-dimethyl-1,5-bis(3-methylbut-2-enyl)-7-(4,4,4-trifluorobutyl)bicyclo[3.3.1]non-3-ene-2,9-dione
PubChem CID122197253
Molecular FormulaC33H41F3O4
Molecular Weight558.68 g/mol
Exact Mass558.30
IUPAC Name(1S,5S,7S)-3-benzoyl-4-methoxy-8,8-dimethyl-1,5-bis(3-methylbut-2-enyl)-7-(4,4,4-trifluorobutyl)bicyclo[3.3.1]non-3-ene-2,9-dione
SMILESCOC1=C(C(=O)c2ccccc2)C(=O)[C@]2(CC=C(C)C)C(=O)[C@@]1(CC=C(C)C)C[C@H](CCCC(F)(F)F)C2(C)C
InChIInChI=1S/C33H41F3O4/c1-21(2)15-18-31-20-24(14-11-17-33(34,35)36)30(5,6)32(29(31)39,19-16-22(3)4)27(38)25(28(31)40-7)26(37)23-12-9-8-10-13-23/h8-10,12-13,15-16,24H,11,14,17-20H2,1-7H3/t24-,31-,32+/m0/s1
InChIKeyOQEMHEPXWZDOPP-JPBRBXQBSA-N
XLogP8.39
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 58.39
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'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S)-3-benzoyl-4-methoxy-8,8-dimethyl-1,5-bis(3-methylbut-2-enyl)-7-(4,4,4-trifluorobutyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The IUPAC name of (1S,5S,7S)-3-benzoyl-4-methoxy-8,8-dimethyl-1,5-bis(3-methylbut-2-enyl)-7-(4,4,4-trifluorobutyl)bicyclo[3.3.1]non-3-ene-2,9-dione (CID 122197253) is (1S,5S,7S)-3-benzoyl-4-methoxy-8,8-dimethyl-1,5-bis(3-methylbut-2-enyl)-7-(4,4,4-trifluorobutyl)bicyclo[3.3.1]non-3-ene-2,9-dione.
What is the SMILES notation for (1S,5S,7S)-3-benzoyl-4-methoxy-8,8-dimethyl-1,5-bis(3-methylbut-2-enyl)-7-(4,4,4-trifluorobutyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The canonical SMILES for (1S,5S,7S)-3-benzoyl-4-methoxy-8,8-dimethyl-1,5-bis(3-methylbut-2-enyl)-7-(4,4,4-trifluorobutyl)bicyclo[3.3.1]non-3-ene-2,9-dione is COC1=C(C(=O)c2ccccc2)C(=O)[C@]2(CC=C(C)C)C(=O)[C@@]1(CC=C(C)C)C[C@H](CCCC(F)(F)F)C2(C)C.
What is the InChIKey of (1S,5S,7S)-3-benzoyl-4-methoxy-8,8-dimethyl-1,5-bis(3-methylbut-2-enyl)-7-(4,4,4-trifluorobutyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The InChIKey is OQEMHEPXWZDOPP-JPBRBXQBSA-N. The full InChI is InChI=1S/C33H41F3O4/c1-21(2)15-18-31-20-24(14-11-17-33(34,35)36)30(5,6)32(29(31)39,19-16-22(3)4)27(38)25(28(31)40-7)26(37)23-12-9-8-10-13-23/h8-10,12-13,15-16,24H,11,14,17-20H2,1-7H3/t24-,31-,32+/m0/s1.
What are the key properties of (1S,5S,7S)-3-benzoyl-4-methoxy-8,8-dimethyl-1,5-bis(3-methylbut-2-enyl)-7-(4,4,4-trifluorobutyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
(1S,5S,7S)-3-benzoyl-4-methoxy-8,8-dimethyl-1,5-bis(3-methylbut-2-enyl)-7-(4,4,4-trifluorobutyl)bicyclo[3.3.1]non-3-ene-2,9-dione has a molecular weight of 558.68 g/mol, XLogP of 8.39, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S)-3-benzoyl-4-methoxy-8,8-dimethyl-1,5-bis(3-methylbut-2-enyl)-7-(4,4,4-trifluorobutyl)bicyclo[3.3.1]non-3-ene-2,9-dione is sourced from PubChem (CID 122197253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).