16-(3-hydroperoxy-3-methylbut-1-enyl)-11,11,15-trimethyl-6,10,19-trioxapentacyclo[13.3.1.02,7.09,18.012,17]nonadeca-1,3,7,9(18)-tetraen-5-one

C24H28O6 — CID 163023247

IUPAC16-(3-hydroperoxy-3-methylbut-1-enyl)-11,11,15-trimethyl-6,10,19-trioxapentacyclo[13.3.1.02,7.09,18.012,17]nonadeca-1,3,7,9(18)-tetraen-5-one
SMILESCC(C)(C=CC1C2c3c4cc5oc(=O)ccc5c3OC1(C)CCC2C(C)(C)O4)OO
InChIInChI=1S/C24H28O6/c1-22(2,30-26)10-8-15-19-14-9-11-24(15,5)29-21-13-6-7-18(25)27-16(13)12-17(20(19)21)28-23(14,3)4/h6-8,10,12,14-15,19,26H,9,11H2,1-5H3
InChIKeyZPVBIQWUZYXRCN-UHFFFAOYSA-N
MW412.48 g/mol
LogP5.05
Rot. Bonds3

About 16-(3-hydroperoxy-3-methylbut-1-enyl)-11,11,15-trimethyl-6,10,19-trioxapentacyclo[13.3.1.02,7.09,18.012,17]nonadeca-1,3,7,9(18)-tetraen-5-one

16-(3-hydroperoxy-3-methylbut-1-enyl)-11,11,15-trimethyl-6,10,19-trioxapentacyclo[13.3.1.02,7.09,18.012,17]nonadeca-1,3,7,9(18)-tetraen-5-one (PubChem CID 163023247) has the molecular formula C24H28O6 and a molecular weight of 412.48 g/mol. Its IUPAC name is 16-(3-hydroperoxy-3-methylbut-1-enyl)-11,11,15-trimethyl-6,10,19-trioxapentacyclo[13.3.1.02,7.09,18.012,17]nonadeca-1,3,7,9(18)-tetraen-5-one.

Molecular Properties

Compound Name16-(3-hydroperoxy-3-methylbut-1-enyl)-11,11,15-trimethyl-6,10,19-trioxapentacyclo[13.3.1.02,7.09,18.012,17]nonadeca-1,3,7,9(18)-tetraen-5-one
PubChem CID163023247
Molecular FormulaC24H28O6
Molecular Weight412.48 g/mol
Exact Mass412.19
IUPAC Name16-(3-hydroperoxy-3-methylbut-1-enyl)-11,11,15-trimethyl-6,10,19-trioxapentacyclo[13.3.1.02,7.09,18.012,17]nonadeca-1,3,7,9(18)-tetraen-5-one
SMILESCC(C)(C=CC1C2c3c4cc5oc(=O)ccc5c3OC1(C)CCC2C(C)(C)O4)OO
InChIInChI=1S/C24H28O6/c1-22(2,30-26)10-8-15-19-14-9-11-24(15,5)29-21-13-6-7-18(25)27-16(13)12-17(20(19)21)28-23(14,3)4/h6-8,10,12,14-15,19,26H,9,11H2,1-5H3
InChIKeyZPVBIQWUZYXRCN-UHFFFAOYSA-N
XLogP5.05
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.48
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', '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'}

Analyze 16-(3-hydroperoxy-3-methylbut-1-enyl)-11,11,15-trimethyl-6,10,19-trioxapentacyclo[13.3.1.02,7.09,18.012,17]nonadeca-1,3,7,9(18)-tetraen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-(3-hydroperoxy-3-methylbut-1-enyl)-11,11,15-trimethyl-6,10,19-trioxapentacyclo[13.3.1.02,7.09,18.012,17]nonadeca-1,3,7,9(18)-tetraen-5-one?
The IUPAC name of 16-(3-hydroperoxy-3-methylbut-1-enyl)-11,11,15-trimethyl-6,10,19-trioxapentacyclo[13.3.1.02,7.09,18.012,17]nonadeca-1,3,7,9(18)-tetraen-5-one (CID 163023247) is 16-(3-hydroperoxy-3-methylbut-1-enyl)-11,11,15-trimethyl-6,10,19-trioxapentacyclo[13.3.1.02,7.09,18.012,17]nonadeca-1,3,7,9(18)-tetraen-5-one.
What is the SMILES notation for 16-(3-hydroperoxy-3-methylbut-1-enyl)-11,11,15-trimethyl-6,10,19-trioxapentacyclo[13.3.1.02,7.09,18.012,17]nonadeca-1,3,7,9(18)-tetraen-5-one?
The canonical SMILES for 16-(3-hydroperoxy-3-methylbut-1-enyl)-11,11,15-trimethyl-6,10,19-trioxapentacyclo[13.3.1.02,7.09,18.012,17]nonadeca-1,3,7,9(18)-tetraen-5-one is CC(C)(C=CC1C2c3c4cc5oc(=O)ccc5c3OC1(C)CCC2C(C)(C)O4)OO.
What is the InChIKey of 16-(3-hydroperoxy-3-methylbut-1-enyl)-11,11,15-trimethyl-6,10,19-trioxapentacyclo[13.3.1.02,7.09,18.012,17]nonadeca-1,3,7,9(18)-tetraen-5-one?
The InChIKey is ZPVBIQWUZYXRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O6/c1-22(2,30-26)10-8-15-19-14-9-11-24(15,5)29-21-13-6-7-18(25)27-16(13)12-17(20(19)21)28-23(14,3)4/h6-8,10,12,14-15,19,26H,9,11H2,1-5H3.
What are the key properties of 16-(3-hydroperoxy-3-methylbut-1-enyl)-11,11,15-trimethyl-6,10,19-trioxapentacyclo[13.3.1.02,7.09,18.012,17]nonadeca-1,3,7,9(18)-tetraen-5-one?
16-(3-hydroperoxy-3-methylbut-1-enyl)-11,11,15-trimethyl-6,10,19-trioxapentacyclo[13.3.1.02,7.09,18.012,17]nonadeca-1,3,7,9(18)-tetraen-5-one has a molecular weight of 412.48 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(3-hydroperoxy-3-methylbut-1-enyl)-11,11,15-trimethyl-6,10,19-trioxapentacyclo[13.3.1.02,7.09,18.012,17]nonadeca-1,3,7,9(18)-tetraen-5-one is sourced from PubChem (CID 163023247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).