9-benzoyl-5-hydroperoxy-4,4,10,10-tetramethyl-1,11-bis(3-methylbut-2-enyl)-3-oxatricyclo[7.3.1.02,7]tridec-2(7)-ene-8,13-dione

C33H42O6 — CID 10347061

IUPAC9-benzoyl-5-hydroperoxy-4,4,10,10-tetramethyl-1,11-bis(3-methylbut-2-enyl)-3-oxatricyclo[7.3.1.02,7]tridec-2(7)-ene-8,13-dione
SMILESCC(C)=CCC1CC2(CC=C(C)C)C(=O)C(C(=O)c3ccccc3)(C(=O)C3=C2OC(C)(C)C(OO)C3)C1(C)C
InChIInChI=1S/C33H42O6/c1-20(2)14-15-23-19-32(17-16-21(3)4)28-24(18-25(39-37)31(7,8)38-28)27(35)33(29(32)36,30(23,5)6)26(34)22-12-10-9-11-13-22/h9-14,16,23,25,37H,15,17-19H2,1-8H3
InChIKeyLCJOSIBQVUSWIH-UHFFFAOYSA-N
MW534.69 g/mol
LogP7.06
Rot. Bonds7

About 9-benzoyl-5-hydroperoxy-4,4,10,10-tetramethyl-1,11-bis(3-methylbut-2-enyl)-3-oxatricyclo[7.3.1.02,7]tridec-2(7)-ene-8,13-dione

9-benzoyl-5-hydroperoxy-4,4,10,10-tetramethyl-1,11-bis(3-methylbut-2-enyl)-3-oxatricyclo[7.3.1.02,7]tridec-2(7)-ene-8,13-dione (PubChem CID 10347061) has the molecular formula C33H42O6 and a molecular weight of 534.69 g/mol. Its IUPAC name is 9-benzoyl-5-hydroperoxy-4,4,10,10-tetramethyl-1,11-bis(3-methylbut-2-enyl)-3-oxatricyclo[7.3.1.02,7]tridec-2(7)-ene-8,13-dione.

Molecular Properties

Compound Name9-benzoyl-5-hydroperoxy-4,4,10,10-tetramethyl-1,11-bis(3-methylbut-2-enyl)-3-oxatricyclo[7.3.1.02,7]tridec-2(7)-ene-8,13-dione
PubChem CID10347061
Molecular FormulaC33H42O6
Molecular Weight534.69 g/mol
Exact Mass534.30
IUPAC Name9-benzoyl-5-hydroperoxy-4,4,10,10-tetramethyl-1,11-bis(3-methylbut-2-enyl)-3-oxatricyclo[7.3.1.02,7]tridec-2(7)-ene-8,13-dione
SMILESCC(C)=CCC1CC2(CC=C(C)C)C(=O)C(C(=O)c3ccccc3)(C(=O)C3=C2OC(C)(C)C(OO)C3)C1(C)C
InChIInChI=1S/C33H42O6/c1-20(2)14-15-23-19-32(17-16-21(3)4)28-24(18-25(39-37)31(7,8)38-28)27(35)33(29(32)36,30(23,5)6)26(34)22-12-10-9-11-13-22/h9-14,16,23,25,37H,15,17-19H2,1-8H3
InChIKeyLCJOSIBQVUSWIH-UHFFFAOYSA-N
XLogP7.06
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.69
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Ochrocarpinone C
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Ochrocarpinone B
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(1S,3S,8R,9R,10S)-8-benzoyl-6-[[(2S,4R)-4-(hydroxymethyl)-3,3,5,5-tetramethyloxolan-2-yl]methyl]-3-(2-hydroxypropan-2-yl)-9-methyl-10-(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
CID 73355235
(1S,3R,8R,9R,10S)-8-benzoyl-3-(2-hydroxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
CID 134132857
(1R,9S,11R)-1-benzoyl-4,4,12,12-tetramethyl-11-(3-methylbut-2-enyl)-9-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione
CID 637875
(1S,4R,8S,10R)-8-benzoyl-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-1,10-bis(3-methylbut-2-enyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione
CID 9984117
Propolone D
CID 11114020
(1S,4S,8R,10S)-1-benzoyl-4-(2-hydroxypropan-2-yl)-11,11-dimethyl-8,10-bis(3-methylbut-2-enyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione
CID 137640665

Frequently Asked Questions

What is the IUPAC name of 9-benzoyl-5-hydroperoxy-4,4,10,10-tetramethyl-1,11-bis(3-methylbut-2-enyl)-3-oxatricyclo[7.3.1.02,7]tridec-2(7)-ene-8,13-dione?
The IUPAC name of 9-benzoyl-5-hydroperoxy-4,4,10,10-tetramethyl-1,11-bis(3-methylbut-2-enyl)-3-oxatricyclo[7.3.1.02,7]tridec-2(7)-ene-8,13-dione (CID 10347061) is 9-benzoyl-5-hydroperoxy-4,4,10,10-tetramethyl-1,11-bis(3-methylbut-2-enyl)-3-oxatricyclo[7.3.1.02,7]tridec-2(7)-ene-8,13-dione.
What is the SMILES notation for 9-benzoyl-5-hydroperoxy-4,4,10,10-tetramethyl-1,11-bis(3-methylbut-2-enyl)-3-oxatricyclo[7.3.1.02,7]tridec-2(7)-ene-8,13-dione?
The canonical SMILES for 9-benzoyl-5-hydroperoxy-4,4,10,10-tetramethyl-1,11-bis(3-methylbut-2-enyl)-3-oxatricyclo[7.3.1.02,7]tridec-2(7)-ene-8,13-dione is CC(C)=CCC1CC2(CC=C(C)C)C(=O)C(C(=O)c3ccccc3)(C(=O)C3=C2OC(C)(C)C(OO)C3)C1(C)C.
What is the InChIKey of 9-benzoyl-5-hydroperoxy-4,4,10,10-tetramethyl-1,11-bis(3-methylbut-2-enyl)-3-oxatricyclo[7.3.1.02,7]tridec-2(7)-ene-8,13-dione?
The InChIKey is LCJOSIBQVUSWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42O6/c1-20(2)14-15-23-19-32(17-16-21(3)4)28-24(18-25(39-37)31(7,8)38-28)27(35)33(29(32)36,30(23,5)6)26(34)22-12-10-9-11-13-22/h9-14,16,23,25,37H,15,17-19H2,1-8H3.
What are the key properties of 9-benzoyl-5-hydroperoxy-4,4,10,10-tetramethyl-1,11-bis(3-methylbut-2-enyl)-3-oxatricyclo[7.3.1.02,7]tridec-2(7)-ene-8,13-dione?
9-benzoyl-5-hydroperoxy-4,4,10,10-tetramethyl-1,11-bis(3-methylbut-2-enyl)-3-oxatricyclo[7.3.1.02,7]tridec-2(7)-ene-8,13-dione has a molecular weight of 534.69 g/mol, XLogP of 7.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzoyl-5-hydroperoxy-4,4,10,10-tetramethyl-1,11-bis(3-methylbut-2-enyl)-3-oxatricyclo[7.3.1.02,7]tridec-2(7)-ene-8,13-dione is sourced from PubChem (CID 10347061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).