(1S,3R,5R,7E,9S,13R,15R)-9-hydroperoxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadec-7-ene-14,17-dione

C20H28O6 — CID 11824652

IUPAC(1S,3R,5R,7E,9S,13R,15R)-9-hydroperoxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadec-7-ene-14,17-dione
SMILESC=C1C(=O)O[C@H]2C(=O)[C@H](C)CCC[C@](C)(OO)/C=C/C[C@@]3(C)O[C@@H]3C[C@@H]12
InChIInChI=1S/C20H28O6/c1-12-7-5-8-19(3,26-23)9-6-10-20(4)15(25-20)11-14-13(2)18(22)24-17(14)16(12)21/h6,9,12,14-15,17,23H,2,5,7-8,10-11H2,1,3-4H3/b9-6+/t12-,14+,15-,17-,19+,20-/m1/s1
InChIKeyBTJROEGVRQVIDB-TWTWDSDTSA-N
MW364.44 g/mol
LogP3.22
Rot. Bonds1

About (1S,3R,5R,7E,9S,13R,15R)-9-hydroperoxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadec-7-ene-14,17-dione

(1S,3R,5R,7E,9S,13R,15R)-9-hydroperoxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadec-7-ene-14,17-dione (PubChem CID 11824652) has the molecular formula C20H28O6 and a molecular weight of 364.44 g/mol. Its IUPAC name is (1S,3R,5R,7E,9S,13R,15R)-9-hydroperoxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadec-7-ene-14,17-dione.

Molecular Properties

Compound Name(1S,3R,5R,7E,9S,13R,15R)-9-hydroperoxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadec-7-ene-14,17-dione
PubChem CID11824652
Molecular FormulaC20H28O6
Molecular Weight364.44 g/mol
Exact Mass364.19
IUPAC Name(1S,3R,5R,7E,9S,13R,15R)-9-hydroperoxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadec-7-ene-14,17-dione
SMILESC=C1C(=O)O[C@H]2C(=O)[C@H](C)CCC[C@](C)(OO)/C=C/C[C@@]3(C)O[C@@H]3C[C@@H]12
InChIInChI=1S/C20H28O6/c1-12-7-5-8-19(3,26-23)9-6-10-20(4)15(25-20)11-14-13(2)18(22)24-17(14)16(12)21/h6,9,12,14-15,17,23H,2,5,7-8,10-11H2,1,3-4H3/b9-6+/t12-,14+,15-,17-,19+,20-/m1/s1
InChIKeyBTJROEGVRQVIDB-TWTWDSDTSA-N
XLogP3.22
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 53.22
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,3R,5R,7E,9S,13R,15R)-9-hydroperoxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadec-7-ene-14,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R,7E,9S,13R,15R)-9-hydroperoxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadec-7-ene-14,17-dione?
The IUPAC name of (1S,3R,5R,7E,9S,13R,15R)-9-hydroperoxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadec-7-ene-14,17-dione (CID 11824652) is (1S,3R,5R,7E,9S,13R,15R)-9-hydroperoxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadec-7-ene-14,17-dione.
What is the SMILES notation for (1S,3R,5R,7E,9S,13R,15R)-9-hydroperoxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadec-7-ene-14,17-dione?
The canonical SMILES for (1S,3R,5R,7E,9S,13R,15R)-9-hydroperoxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadec-7-ene-14,17-dione is C=C1C(=O)O[C@H]2C(=O)[C@H](C)CCC[C@](C)(OO)/C=C/C[C@@]3(C)O[C@@H]3C[C@@H]12.
What is the InChIKey of (1S,3R,5R,7E,9S,13R,15R)-9-hydroperoxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadec-7-ene-14,17-dione?
The InChIKey is BTJROEGVRQVIDB-TWTWDSDTSA-N. The full InChI is InChI=1S/C20H28O6/c1-12-7-5-8-19(3,26-23)9-6-10-20(4)15(25-20)11-14-13(2)18(22)24-17(14)16(12)21/h6,9,12,14-15,17,23H,2,5,7-8,10-11H2,1,3-4H3/b9-6+/t12-,14+,15-,17-,19+,20-/m1/s1.
What are the key properties of (1S,3R,5R,7E,9S,13R,15R)-9-hydroperoxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadec-7-ene-14,17-dione?
(1S,3R,5R,7E,9S,13R,15R)-9-hydroperoxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadec-7-ene-14,17-dione has a molecular weight of 364.44 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5R,7E,9S,13R,15R)-9-hydroperoxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadec-7-ene-14,17-dione is sourced from PubChem (CID 11824652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).