(1S,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;2,2,2-trifluoroethyl (3S,5R)-7-benzoyl-6-methoxy-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)-8,9-dioxobicyclo[3.3.1]non-6-ene-3-carboxylate

C65H78F6O10 — CID 16759370

IUPAC(1S,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;2,2,2-trifluoroethyl (3S,5R)-7-benzoyl-6-methoxy-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)-8,9-dioxobicyclo[3.3.1]non-6-ene-3-carboxylate
SMILESCOC1=C(C(=O)c2ccccc2)C(=O)C2(CC=C(C)C)C[C@H](C(=O)OCC(F)(F)F)C(C)(C)[C@@]1(CC=C(C)C)C2=O.COC1=C(C(=O)c2ccccc2)C(=O)[C@]2(CC=C(C)C)C(=O)C1(CC=C(C)C)C[C@H](CCCC(F)(F)F)C2(C)C
InChIInChI=1S/C33H41F3O4.C32H37F3O6/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;1-19(2)13-15-30-17-22(27(38)41-18-32(33,34)35)29(5,6)31(28(30)39,16-14-20(3)4)26(40-7)23(25(30)37)24(36)21-11-9-8-10-12-21/h8-10,12-13,15-16,24H,11,14,17-20H2,1-7H3;8-14,22H,15-18H2,1-7H3/t24-,31?,32+;22-,30?,31-/m01/s1
InChIKeyZARQJJKDJFGZQW-BJOJHXOSSA-N
MW1133.32 g/mol
LogP15.14
Rot. Bonds19

About (1S,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;2,2,2-trifluoroethyl (3S,5R)-7-benzoyl-6-methoxy-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)-8,9-dioxobicyclo[3.3.1]non-6-ene-3-carboxylate

(1S,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;2,2,2-trifluoroethyl (3S,5R)-7-benzoyl-6-methoxy-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)-8,9-dioxobicyclo[3.3.1]non-6-ene-3-carboxylate (PubChem CID 16759370) has the molecular formula C65H78F6O10 and a molecular weight of 1133.32 g/mol. Its IUPAC name is (1S,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;2,2,2-trifluoroethyl (3S,5R)-7-benzoyl-6-methoxy-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)-8,9-dioxobicyclo[3.3.1]non-6-ene-3-carboxylate.

Molecular Properties

Compound Name(1S,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;2,2,2-trifluoroethyl (3S,5R)-7-benzoyl-6-methoxy-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)-8,9-dioxobicyclo[3.3.1]non-6-ene-3-carboxylate
PubChem CID16759370
Molecular FormulaC65H78F6O10
Molecular Weight1133.32 g/mol
Exact Mass1132.55
IUPAC Name(1S,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;2,2,2-trifluoroethyl (3S,5R)-7-benzoyl-6-methoxy-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)-8,9-dioxobicyclo[3.3.1]non-6-ene-3-carboxylate
SMILESCOC1=C(C(=O)c2ccccc2)C(=O)C2(CC=C(C)C)C[C@H](C(=O)OCC(F)(F)F)C(C)(C)[C@@]1(CC=C(C)C)C2=O.COC1=C(C(=O)c2ccccc2)C(=O)[C@]2(CC=C(C)C)C(=O)C1(CC=C(C)C)C[C@H](CCCC(F)(F)F)C2(C)C
InChIInChI=1S/C33H41F3O4.C32H37F3O6/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;1-19(2)13-15-30-17-22(27(38)41-18-32(33,34)35)29(5,6)31(28(30)39,16-14-20(3)4)26(40-7)23(25(30)37)24(36)21-11-9-8-10-12-21/h8-10,12-13,15-16,24H,11,14,17-20H2,1-7H3;8-14,22H,15-18H2,1-7H3/t24-,31?,32+;22-,30?,31-/m01/s1
InChIKeyZARQJJKDJFGZQW-BJOJHXOSSA-N
XLogP15.14
TPSA147.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001133.32
LogP ≤ 515.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

Analyze (1S,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;2,2,2-trifluoroethyl (3S,5R)-7-benzoyl-6-methoxy-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)-8,9-dioxobicyclo[3.3.1]non-6-ene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,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;2,2,2-trifluoroethyl (3S,5R)-7-benzoyl-6-methoxy-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)-8,9-dioxobicyclo[3.3.1]non-6-ene-3-carboxylate?
The IUPAC name of (1S,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;2,2,2-trifluoroethyl (3S,5R)-7-benzoyl-6-methoxy-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)-8,9-dioxobicyclo[3.3.1]non-6-ene-3-carboxylate (CID 16759370) is (1S,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;2,2,2-trifluoroethyl (3S,5R)-7-benzoyl-6-methoxy-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)-8,9-dioxobicyclo[3.3.1]non-6-ene-3-carboxylate.
What is the SMILES notation for (1S,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;2,2,2-trifluoroethyl (3S,5R)-7-benzoyl-6-methoxy-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)-8,9-dioxobicyclo[3.3.1]non-6-ene-3-carboxylate?
The canonical SMILES for (1S,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;2,2,2-trifluoroethyl (3S,5R)-7-benzoyl-6-methoxy-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)-8,9-dioxobicyclo[3.3.1]non-6-ene-3-carboxylate is COC1=C(C(=O)c2ccccc2)C(=O)C2(CC=C(C)C)C[C@H](C(=O)OCC(F)(F)F)C(C)(C)[C@@]1(CC=C(C)C)C2=O.COC1=C(C(=O)c2ccccc2)C(=O)[C@]2(CC=C(C)C)C(=O)C1(CC=C(C)C)C[C@H](CCCC(F)(F)F)C2(C)C.
What is the InChIKey of (1S,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;2,2,2-trifluoroethyl (3S,5R)-7-benzoyl-6-methoxy-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)-8,9-dioxobicyclo[3.3.1]non-6-ene-3-carboxylate?
The InChIKey is ZARQJJKDJFGZQW-BJOJHXOSSA-N. The full InChI is InChI=1S/C33H41F3O4.C32H37F3O6/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;1-19(2)13-15-30-17-22(27(38)41-18-32(33,34)35)29(5,6)31(28(30)39,16-14-20(3)4)26(40-7)23(25(30)37)24(36)21-11-9-8-10-12-21/h8-10,12-13,15-16,24H,11,14,17-20H2,1-7H3;8-14,22H,15-18H2,1-7H3/t24-,31?,32+;22-,30?,31-/m01/s1.
What are the key properties of (1S,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;2,2,2-trifluoroethyl (3S,5R)-7-benzoyl-6-methoxy-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)-8,9-dioxobicyclo[3.3.1]non-6-ene-3-carboxylate?
(1S,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;2,2,2-trifluoroethyl (3S,5R)-7-benzoyl-6-methoxy-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)-8,9-dioxobicyclo[3.3.1]non-6-ene-3-carboxylate has a molecular weight of 1133.32 g/mol, XLogP of 15.14, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,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;2,2,2-trifluoroethyl (3S,5R)-7-benzoyl-6-methoxy-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)-8,9-dioxobicyclo[3.3.1]non-6-ene-3-carboxylate is sourced from PubChem (CID 16759370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).