(1R,5S,7R,10R,14R)-7-methyl-3,6,12-trioxatricyclo[12.4.0.05,10]octadec-8-ene-4,13-dione

C16H22O5 — CID 102317781

IUPAC(1R,5S,7R,10R,14R)-7-methyl-3,6,12-trioxatricyclo[12.4.0.05,10]octadec-8-ene-4,13-dione
SMILESC[C@@H]1C=C[C@@H]2COC(=O)[C@@H]3CCCC[C@H]3COC(=O)[C@H]2O1
InChIInChI=1S/C16H22O5/c1-10-6-7-12-9-19-15(17)13-5-3-2-4-11(13)8-20-16(18)14(12)21-10/h6-7,10-14H,2-5,8-9H2,1H3/t10-,11+,12-,13-,14+/m1/s1
InChIKeyGXPGEOXRPVNJFJ-ITGHMWBKSA-N
MW294.35 g/mol
LogP1.85
Rot. Bonds

About (1R,5S,7R,10R,14R)-7-methyl-3,6,12-trioxatricyclo[12.4.0.05,10]octadec-8-ene-4,13-dione

(1R,5S,7R,10R,14R)-7-methyl-3,6,12-trioxatricyclo[12.4.0.05,10]octadec-8-ene-4,13-dione (PubChem CID 102317781) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is (1R,5S,7R,10R,14R)-7-methyl-3,6,12-trioxatricyclo[12.4.0.05,10]octadec-8-ene-4,13-dione.

Molecular Properties

Compound Name(1R,5S,7R,10R,14R)-7-methyl-3,6,12-trioxatricyclo[12.4.0.05,10]octadec-8-ene-4,13-dione
PubChem CID102317781
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name(1R,5S,7R,10R,14R)-7-methyl-3,6,12-trioxatricyclo[12.4.0.05,10]octadec-8-ene-4,13-dione
SMILESC[C@@H]1C=C[C@@H]2COC(=O)[C@@H]3CCCC[C@H]3COC(=O)[C@H]2O1
InChIInChI=1S/C16H22O5/c1-10-6-7-12-9-19-15(17)13-5-3-2-4-11(13)8-20-16(18)14(12)21-10/h6-7,10-14H,2-5,8-9H2,1H3/t10-,11+,12-,13-,14+/m1/s1
InChIKeyGXPGEOXRPVNJFJ-ITGHMWBKSA-N
XLogP1.85
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,5S,7R,10R,14R)-7-methyl-3,6,12-trioxatricyclo[12.4.0.05,10]octadec-8-ene-4,13-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,7R,10R,14R)-7-methyl-3,6,12-trioxatricyclo[12.4.0.05,10]octadec-8-ene-4,13-dione?
The IUPAC name of (1R,5S,7R,10R,14R)-7-methyl-3,6,12-trioxatricyclo[12.4.0.05,10]octadec-8-ene-4,13-dione (CID 102317781) is (1R,5S,7R,10R,14R)-7-methyl-3,6,12-trioxatricyclo[12.4.0.05,10]octadec-8-ene-4,13-dione.
What is the SMILES notation for (1R,5S,7R,10R,14R)-7-methyl-3,6,12-trioxatricyclo[12.4.0.05,10]octadec-8-ene-4,13-dione?
The canonical SMILES for (1R,5S,7R,10R,14R)-7-methyl-3,6,12-trioxatricyclo[12.4.0.05,10]octadec-8-ene-4,13-dione is C[C@@H]1C=C[C@@H]2COC(=O)[C@@H]3CCCC[C@H]3COC(=O)[C@H]2O1.
What is the InChIKey of (1R,5S,7R,10R,14R)-7-methyl-3,6,12-trioxatricyclo[12.4.0.05,10]octadec-8-ene-4,13-dione?
The InChIKey is GXPGEOXRPVNJFJ-ITGHMWBKSA-N. The full InChI is InChI=1S/C16H22O5/c1-10-6-7-12-9-19-15(17)13-5-3-2-4-11(13)8-20-16(18)14(12)21-10/h6-7,10-14H,2-5,8-9H2,1H3/t10-,11+,12-,13-,14+/m1/s1.
What are the key properties of (1R,5S,7R,10R,14R)-7-methyl-3,6,12-trioxatricyclo[12.4.0.05,10]octadec-8-ene-4,13-dione?
(1R,5S,7R,10R,14R)-7-methyl-3,6,12-trioxatricyclo[12.4.0.05,10]octadec-8-ene-4,13-dione has a molecular weight of 294.35 g/mol, XLogP of 1.85, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,7R,10R,14R)-7-methyl-3,6,12-trioxatricyclo[12.4.0.05,10]octadec-8-ene-4,13-dione is sourced from PubChem (CID 102317781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).