3-(2-hydroperoxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione

C35H52O6 — CID 85219724

IUPAC3-(2-hydroperoxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
SMILESCC(C)=CCCC1(C)C(CC=C(C)C)CC23CC(C(C)(C)OO)OC2=C(CC=C(C)C)C(=O)C1(C(=O)C(C)C)C3=O
InChIInChI=1S/C35H52O6/c1-21(2)13-12-18-33(11)25(16-14-22(3)4)19-34-20-27(32(9,10)41-39)40-30(34)26(17-15-23(5)6)29(37)35(33,31(34)38)28(36)24(7)8/h13-15,24-25,27,39H,12,16-20H2,1-11H3
InChIKeyCSWYLIDLQDJVCQ-UHFFFAOYSA-N
MW568.80 g/mol
LogP8.13
Rot. Bonds11

About 3-(2-hydroperoxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione

3-(2-hydroperoxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione (PubChem CID 85219724) has the molecular formula C35H52O6 and a molecular weight of 568.80 g/mol. Its IUPAC name is 3-(2-hydroperoxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione.

Molecular Properties

Compound Name3-(2-hydroperoxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
PubChem CID85219724
Molecular FormulaC35H52O6
Molecular Weight568.80 g/mol
Exact Mass568.38
IUPAC Name3-(2-hydroperoxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
SMILESCC(C)=CCCC1(C)C(CC=C(C)C)CC23CC(C(C)(C)OO)OC2=C(CC=C(C)C)C(=O)C1(C(=O)C(C)C)C3=O
InChIInChI=1S/C35H52O6/c1-21(2)13-12-18-33(11)25(16-14-22(3)4)19-34-20-27(32(9,10)41-39)40-30(34)26(17-15-23(5)6)29(37)35(33,31(34)38)28(36)24(7)8/h13-15,24-25,27,39H,12,16-20H2,1-11H3
InChIKeyCSWYLIDLQDJVCQ-UHFFFAOYSA-N
XLogP8.13
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.80
LogP ≤ 58.13
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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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroperoxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione?
The IUPAC name of 3-(2-hydroperoxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione (CID 85219724) is 3-(2-hydroperoxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione.
What is the SMILES notation for 3-(2-hydroperoxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione?
The canonical SMILES for 3-(2-hydroperoxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione is CC(C)=CCCC1(C)C(CC=C(C)C)CC23CC(C(C)(C)OO)OC2=C(CC=C(C)C)C(=O)C1(C(=O)C(C)C)C3=O.
What is the InChIKey of 3-(2-hydroperoxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione?
The InChIKey is CSWYLIDLQDJVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52O6/c1-21(2)13-12-18-33(11)25(16-14-22(3)4)19-34-20-27(32(9,10)41-39)40-30(34)26(17-15-23(5)6)29(37)35(33,31(34)38)28(36)24(7)8/h13-15,24-25,27,39H,12,16-20H2,1-11H3.
What are the key properties of 3-(2-hydroperoxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione?
3-(2-hydroperoxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione has a molecular weight of 568.80 g/mol, XLogP of 8.13, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroperoxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione is sourced from PubChem (CID 85219724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).