(1S,4S,6S,10R,14E)-14-[2-(3,3-dimethyloxiran-2-yl)ethylidene]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-11-one

C20H28O4 — CID 11727307

IUPAC(1S,4S,6S,10R,14E)-14-[2-(3,3-dimethyloxiran-2-yl)ethylidene]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-11-one
SMILESC=C1CC[C@@H]2O[C@@]2(C)CC[C@@H]2/C(=C\CC3OC3(C)C)COC(=O)[C@@H]12
InChIInChI=1S/C20H28O4/c1-12-5-7-16-20(4,24-16)10-9-14-13(11-22-18(21)17(12)14)6-8-15-19(2,3)23-15/h6,14-17H,1,5,7-11H2,2-4H3/b13-6-/t14-,15?,16+,17+,20+/m1/s1
InChIKeyHBFMHROJNZWLBE-SCWJKOTBSA-N
MW332.44 g/mol
LogP3.56
Rot. Bonds2

About (1S,4S,6S,10R,14E)-14-[2-(3,3-dimethyloxiran-2-yl)ethylidene]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-11-one

(1S,4S,6S,10R,14E)-14-[2-(3,3-dimethyloxiran-2-yl)ethylidene]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-11-one (PubChem CID 11727307) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (1S,4S,6S,10R,14E)-14-[2-(3,3-dimethyloxiran-2-yl)ethylidene]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-11-one.

Molecular Properties

Compound Name(1S,4S,6S,10R,14E)-14-[2-(3,3-dimethyloxiran-2-yl)ethylidene]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-11-one
PubChem CID11727307
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(1S,4S,6S,10R,14E)-14-[2-(3,3-dimethyloxiran-2-yl)ethylidene]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-11-one
SMILESC=C1CC[C@@H]2O[C@@]2(C)CC[C@@H]2/C(=C\CC3OC3(C)C)COC(=O)[C@@H]12
InChIInChI=1S/C20H28O4/c1-12-5-7-16-20(4,24-16)10-9-14-13(11-22-18(21)17(12)14)6-8-15-19(2,3)23-15/h6,14-17H,1,5,7-11H2,2-4H3/b13-6-/t14-,15?,16+,17+,20+/m1/s1
InChIKeyHBFMHROJNZWLBE-SCWJKOTBSA-N
XLogP3.56
TPSA51.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,6S,10R,14E)-14-[2-(3,3-dimethyloxiran-2-yl)ethylidene]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-11-one?
The IUPAC name of (1S,4S,6S,10R,14E)-14-[2-(3,3-dimethyloxiran-2-yl)ethylidene]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-11-one (CID 11727307) is (1S,4S,6S,10R,14E)-14-[2-(3,3-dimethyloxiran-2-yl)ethylidene]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-11-one.
What is the SMILES notation for (1S,4S,6S,10R,14E)-14-[2-(3,3-dimethyloxiran-2-yl)ethylidene]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-11-one?
The canonical SMILES for (1S,4S,6S,10R,14E)-14-[2-(3,3-dimethyloxiran-2-yl)ethylidene]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-11-one is C=C1CC[C@@H]2O[C@@]2(C)CC[C@@H]2/C(=C\CC3OC3(C)C)COC(=O)[C@@H]12.
What is the InChIKey of (1S,4S,6S,10R,14E)-14-[2-(3,3-dimethyloxiran-2-yl)ethylidene]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-11-one?
The InChIKey is HBFMHROJNZWLBE-SCWJKOTBSA-N. The full InChI is InChI=1S/C20H28O4/c1-12-5-7-16-20(4,24-16)10-9-14-13(11-22-18(21)17(12)14)6-8-15-19(2,3)23-15/h6,14-17H,1,5,7-11H2,2-4H3/b13-6-/t14-,15?,16+,17+,20+/m1/s1.
What are the key properties of (1S,4S,6S,10R,14E)-14-[2-(3,3-dimethyloxiran-2-yl)ethylidene]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-11-one?
(1S,4S,6S,10R,14E)-14-[2-(3,3-dimethyloxiran-2-yl)ethylidene]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-11-one has a molecular weight of 332.44 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6S,10R,14E)-14-[2-(3,3-dimethyloxiran-2-yl)ethylidene]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-11-one is sourced from PubChem (CID 11727307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).