(1R,3S,5S,7E,9S,13R)-9-hydroperoxy-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-ene-12,15-dione

C20H28O6 — CID 44518135

IUPAC(1R,3S,5S,7E,9S,13R)-9-hydroperoxy-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-ene-12,15-dione
SMILESC[C@@]\1(CCC(=O)[C@]2(CC[C@H](C[C@H]3[C@@](O3)(C/C=C1)C)C(=C)C(=O)O2)C)OO
InChIInChI=1S/C20H28O6/c1-13-14-6-11-19(3,25-17(13)22)15(21)7-10-18(2,26-23)8-5-9-20(4)16(12-14)24-20/h5,8,14,16,23H,1,6-7,9-12H2,2-4H3/b8-5+/t14-,16+,18-,19-,20+/m1/s1
InChIKeyWPTRRIXCZXIQKN-BEHRTGFESA-N
MW364.40 g/mol
LogP2.20
Rot. Bonds1

About (1R,3S,5S,7E,9S,13R)-9-hydroperoxy-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-ene-12,15-dione

(1R,3S,5S,7E,9S,13R)-9-hydroperoxy-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-ene-12,15-dione (PubChem CID 44518135) has the molecular formula C20H28O6 and a molecular weight of 364.40 g/mol. Its IUPAC name is (1R,3S,5S,7E,9S,13R)-9-hydroperoxy-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-ene-12,15-dione.

Molecular Properties

Compound Name(1R,3S,5S,7E,9S,13R)-9-hydroperoxy-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-ene-12,15-dione
PubChem CID44518135
Molecular FormulaC20H28O6
Molecular Weight364.40 g/mol
Exact Mass364.19
IUPAC Name(1R,3S,5S,7E,9S,13R)-9-hydroperoxy-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-ene-12,15-dione
SMILESC[C@@]\1(CCC(=O)[C@]2(CC[C@H](C[C@H]3[C@@](O3)(C/C=C1)C)C(=C)C(=O)O2)C)OO
InChIInChI=1S/C20H28O6/c1-13-14-6-11-19(3,25-17(13)22)15(21)7-10-18(2,26-23)8-5-9-20(4)16(12-14)24-20/h5,8,14,16,23H,1,6-7,9-12H2,2-4H3/b8-5+/t14-,16+,18-,19-,20+/m1/s1
InChIKeyWPTRRIXCZXIQKN-BEHRTGFESA-N
XLogP2.20
TPSA85.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity655

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.20
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 (1R,3S,5S,7E,9S,13R)-9-hydroperoxy-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-ene-12,15-dione with MolForge

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Related Compounds

11-Dehydrosinulariolide
CID 137628341
(1S,3R,5R,8E,13S,15S)-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-ene-14,17-dione
CID 5469752
12-Epi-eupalmerone
CID 5472714
[(1R,3S,5S,8E,12R,13R)-5,9,13-trimethyl-16-methylidene-15-oxo-4,14-dioxatricyclo[11.3.2.03,5]octadec-8-en-12-yl] acetate
CID 100914611
(4R,6S,9R,13S,14E,17R)-6,15-dimethyl-10-methylidene-5,12,18-trioxatetracyclo[15.2.1.04,6.09,13]icosa-1(20),14-diene-11,19-dione
CID 25015150
(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
[(1R,3S,5S,7E,9S,12R,13R)-9-hydroxy-5,9,13-trimethyl-16-methylidene-15-oxo-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-en-12-yl] acetate
CID 44518136
Succinolide
CID 46905056
Crassocolide N
CID 54764414
methyl 2-[(1R,3S,6S,10E,14S)-6-hydroxy-6,10,14-trimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate
CID 155541427
methyl 2-[(1S,3R,6R,10E,14S)-6-hydroxy-6,10,14-trimethyl-7-oxo-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate
CID 162888277
methyl 2-[(1R,3R,6S,8S,11S,12E,15S)-11-hydroperoxy-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-12-en-3-yl]prop-2-enoate
CID 163030789

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S,7E,9S,13R)-9-hydroperoxy-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-ene-12,15-dione?
The IUPAC name of (1R,3S,5S,7E,9S,13R)-9-hydroperoxy-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-ene-12,15-dione (CID 44518135) is (1R,3S,5S,7E,9S,13R)-9-hydroperoxy-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-ene-12,15-dione.
What is the SMILES notation for (1R,3S,5S,7E,9S,13R)-9-hydroperoxy-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-ene-12,15-dione?
The canonical SMILES for (1R,3S,5S,7E,9S,13R)-9-hydroperoxy-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-ene-12,15-dione is C[C@@]\1(CCC(=O)[C@]2(CC[C@H](C[C@H]3[C@@](O3)(C/C=C1)C)C(=C)C(=O)O2)C)OO.
What is the InChIKey of (1R,3S,5S,7E,9S,13R)-9-hydroperoxy-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-ene-12,15-dione?
The InChIKey is WPTRRIXCZXIQKN-BEHRTGFESA-N. The full InChI is InChI=1S/C20H28O6/c1-13-14-6-11-19(3,25-17(13)22)15(21)7-10-18(2,26-23)8-5-9-20(4)16(12-14)24-20/h5,8,14,16,23H,1,6-7,9-12H2,2-4H3/b8-5+/t14-,16+,18-,19-,20+/m1/s1.
What are the key properties of (1R,3S,5S,7E,9S,13R)-9-hydroperoxy-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-ene-12,15-dione?
(1R,3S,5S,7E,9S,13R)-9-hydroperoxy-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-ene-12,15-dione has a molecular weight of 364.40 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5S,7E,9S,13R)-9-hydroperoxy-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-ene-12,15-dione is sourced from PubChem (CID 44518135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).