(1S,3S,8R,10R)-6-benzoyl-9,9-dimethyl-8,10-bis(3-methylbut-2-enyl)-3-prop-1-en-2-yl-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione

C33H40O4 — CID 134152692

IUPAC(1S,3S,8R,10R)-6-benzoyl-9,9-dimethyl-8,10-bis(3-methylbut-2-enyl)-3-prop-1-en-2-yl-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
SMILESC=C(C)[C@@H]1C[C@@]23C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(C(=O)c4ccccc4)=C2O1)C3=O
InChIInChI=1S/C33H40O4/c1-20(2)14-15-24-18-32-19-25(22(5)6)37-29(32)26(27(34)23-12-10-9-11-13-23)28(35)33(30(32)36,31(24,7)8)17-16-21(3)4/h9-14,16,24-25H,5,15,17-19H2,1-4,6-8H3/t24-,25+,32+,33+/m1/s1
InChIKeyQMQZFXYNUWSRBT-MWGJFANYSA-N
MW500.68 g/mol
LogP7.37
Rot. Bonds7

About (1S,3S,8R,10R)-6-benzoyl-9,9-dimethyl-8,10-bis(3-methylbut-2-enyl)-3-prop-1-en-2-yl-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione

(1S,3S,8R,10R)-6-benzoyl-9,9-dimethyl-8,10-bis(3-methylbut-2-enyl)-3-prop-1-en-2-yl-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione (PubChem CID 134152692) has the molecular formula C33H40O4 and a molecular weight of 500.68 g/mol. Its IUPAC name is (1S,3S,8R,10R)-6-benzoyl-9,9-dimethyl-8,10-bis(3-methylbut-2-enyl)-3-prop-1-en-2-yl-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione.

Molecular Properties

Compound Name(1S,3S,8R,10R)-6-benzoyl-9,9-dimethyl-8,10-bis(3-methylbut-2-enyl)-3-prop-1-en-2-yl-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
PubChem CID134152692
Molecular FormulaC33H40O4
Molecular Weight500.68 g/mol
Exact Mass500.29
IUPAC Name(1S,3S,8R,10R)-6-benzoyl-9,9-dimethyl-8,10-bis(3-methylbut-2-enyl)-3-prop-1-en-2-yl-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
SMILESC=C(C)[C@@H]1C[C@@]23C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(C(=O)c4ccccc4)=C2O1)C3=O
InChIInChI=1S/C33H40O4/c1-20(2)14-15-24-18-32-19-25(22(5)6)37-29(32)26(27(34)23-12-10-9-11-13-23)28(35)33(30(32)36,31(24,7)8)17-16-21(3)4/h9-14,16,24-25H,5,15,17-19H2,1-4,6-8H3/t24-,25+,32+,33+/m1/s1
InChIKeyQMQZFXYNUWSRBT-MWGJFANYSA-N
XLogP7.37
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.68
LogP ≤ 57.37
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'}

Analyze (1S,3S,8R,10R)-6-benzoyl-9,9-dimethyl-8,10-bis(3-methylbut-2-enyl)-3-prop-1-en-2-yl-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,8R,10R)-6-benzoyl-9,9-dimethyl-8,10-bis(3-methylbut-2-enyl)-3-prop-1-en-2-yl-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione?
The IUPAC name of (1S,3S,8R,10R)-6-benzoyl-9,9-dimethyl-8,10-bis(3-methylbut-2-enyl)-3-prop-1-en-2-yl-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione (CID 134152692) is (1S,3S,8R,10R)-6-benzoyl-9,9-dimethyl-8,10-bis(3-methylbut-2-enyl)-3-prop-1-en-2-yl-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione.
What is the SMILES notation for (1S,3S,8R,10R)-6-benzoyl-9,9-dimethyl-8,10-bis(3-methylbut-2-enyl)-3-prop-1-en-2-yl-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione?
The canonical SMILES for (1S,3S,8R,10R)-6-benzoyl-9,9-dimethyl-8,10-bis(3-methylbut-2-enyl)-3-prop-1-en-2-yl-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione is C=C(C)[C@@H]1C[C@@]23C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(C(=O)c4ccccc4)=C2O1)C3=O.
What is the InChIKey of (1S,3S,8R,10R)-6-benzoyl-9,9-dimethyl-8,10-bis(3-methylbut-2-enyl)-3-prop-1-en-2-yl-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione?
The InChIKey is QMQZFXYNUWSRBT-MWGJFANYSA-N. The full InChI is InChI=1S/C33H40O4/c1-20(2)14-15-24-18-32-19-25(22(5)6)37-29(32)26(27(34)23-12-10-9-11-13-23)28(35)33(30(32)36,31(24,7)8)17-16-21(3)4/h9-14,16,24-25H,5,15,17-19H2,1-4,6-8H3/t24-,25+,32+,33+/m1/s1.
What are the key properties of (1S,3S,8R,10R)-6-benzoyl-9,9-dimethyl-8,10-bis(3-methylbut-2-enyl)-3-prop-1-en-2-yl-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione?
(1S,3S,8R,10R)-6-benzoyl-9,9-dimethyl-8,10-bis(3-methylbut-2-enyl)-3-prop-1-en-2-yl-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione has a molecular weight of 500.68 g/mol, XLogP of 7.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,8R,10R)-6-benzoyl-9,9-dimethyl-8,10-bis(3-methylbut-2-enyl)-3-prop-1-en-2-yl-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione is sourced from PubChem (CID 134152692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).