(1R,3E,5S,9R,13R)-13-hydroperoxy-3-methyl-8,12-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,16(19)-diene-7,17-dione

C20H24O6 — CID 24970924

IUPAC(1R,3E,5S,9R,13R)-13-hydroperoxy-3-methyl-8,12-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,16(19)-diene-7,17-dione
SMILESC=C1C(=O)O[C@H]2/C=C(\C)C[C@@H]3C=C(CC[C@@H](OO)C(=C)CC[C@H]12)C(=O)O3
InChIInChI=1S/C20H24O6/c1-11-8-15-10-14(20(22)24-15)5-7-17(26-23)12(2)4-6-16-13(3)19(21)25-18(16)9-11/h9-10,15-18,23H,2-8H2,1H3/b11-9+/t15-,16-,17-,18+/m1/s1
InChIKeyVTUGHLCKKNSTAF-JUXQZVFASA-N
MW360.41 g/mol
LogP3.26
Rot. Bonds1

About (1R,3E,5S,9R,13R)-13-hydroperoxy-3-methyl-8,12-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,16(19)-diene-7,17-dione

(1R,3E,5S,9R,13R)-13-hydroperoxy-3-methyl-8,12-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,16(19)-diene-7,17-dione (PubChem CID 24970924) has the molecular formula C20H24O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is (1R,3E,5S,9R,13R)-13-hydroperoxy-3-methyl-8,12-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,16(19)-diene-7,17-dione.

Molecular Properties

Compound Name(1R,3E,5S,9R,13R)-13-hydroperoxy-3-methyl-8,12-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,16(19)-diene-7,17-dione
PubChem CID24970924
Molecular FormulaC20H24O6
Molecular Weight360.41 g/mol
Exact Mass360.16
IUPAC Name(1R,3E,5S,9R,13R)-13-hydroperoxy-3-methyl-8,12-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,16(19)-diene-7,17-dione
SMILESC=C1C(=O)O[C@H]2/C=C(\C)C[C@@H]3C=C(CC[C@@H](OO)C(=C)CC[C@H]12)C(=O)O3
InChIInChI=1S/C20H24O6/c1-11-8-15-10-14(20(22)24-15)5-7-17(26-23)12(2)4-6-16-13(3)19(21)25-18(16)9-11/h9-10,15-18,23H,2-8H2,1H3/b11-9+/t15-,16-,17-,18+/m1/s1
InChIKeyVTUGHLCKKNSTAF-JUXQZVFASA-N
XLogP3.26
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 (1R,3E,5S,9R,13R)-13-hydroperoxy-3-methyl-8,12-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,16(19)-diene-7,17-dione?
The IUPAC name of (1R,3E,5S,9R,13R)-13-hydroperoxy-3-methyl-8,12-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,16(19)-diene-7,17-dione (CID 24970924) is (1R,3E,5S,9R,13R)-13-hydroperoxy-3-methyl-8,12-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,16(19)-diene-7,17-dione.
What is the SMILES notation for (1R,3E,5S,9R,13R)-13-hydroperoxy-3-methyl-8,12-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,16(19)-diene-7,17-dione?
The canonical SMILES for (1R,3E,5S,9R,13R)-13-hydroperoxy-3-methyl-8,12-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,16(19)-diene-7,17-dione is C=C1C(=O)O[C@H]2/C=C(\C)C[C@@H]3C=C(CC[C@@H](OO)C(=C)CC[C@H]12)C(=O)O3.
What is the InChIKey of (1R,3E,5S,9R,13R)-13-hydroperoxy-3-methyl-8,12-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,16(19)-diene-7,17-dione?
The InChIKey is VTUGHLCKKNSTAF-JUXQZVFASA-N. The full InChI is InChI=1S/C20H24O6/c1-11-8-15-10-14(20(22)24-15)5-7-17(26-23)12(2)4-6-16-13(3)19(21)25-18(16)9-11/h9-10,15-18,23H,2-8H2,1H3/b11-9+/t15-,16-,17-,18+/m1/s1.
What are the key properties of (1R,3E,5S,9R,13R)-13-hydroperoxy-3-methyl-8,12-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,16(19)-diene-7,17-dione?
(1R,3E,5S,9R,13R)-13-hydroperoxy-3-methyl-8,12-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,16(19)-diene-7,17-dione has a molecular weight of 360.41 g/mol, XLogP of 3.26, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3E,5S,9R,13R)-13-hydroperoxy-3-methyl-8,12-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,16(19)-diene-7,17-dione is sourced from PubChem (CID 24970924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).