5-methyl-7,16-dioxahexacyclo[13.6.1.01,8.04,21.09,14.018,22]docos-9(14)-ene-10,13,17-trione

C21H24O5 — CID 632031

IUPAC5-methyl-7,16-dioxahexacyclo[13.6.1.01,8.04,21.09,14.018,22]docos-9(14)-ene-10,13,17-trione
SMILESCC1COC2C3=C(C(=O)CCC3=O)C3OC(=O)C4CCC5C1CCC25C43
InChIInChI=1S/C21H24O5/c1-9-8-25-19-16-14(23)5-4-13(22)15(16)18-17-11(20(24)26-18)2-3-12-10(9)6-7-21(12,17)19/h9-12,17-19H,2-8H2,1H3
InChIKeyRXAKCDLXMRNEDU-UHFFFAOYSA-N
MW356.42 g/mol
LogP2.23
Rot. Bonds

About 5-methyl-7,16-dioxahexacyclo[13.6.1.01,8.04,21.09,14.018,22]docos-9(14)-ene-10,13,17-trione

5-methyl-7,16-dioxahexacyclo[13.6.1.01,8.04,21.09,14.018,22]docos-9(14)-ene-10,13,17-trione (PubChem CID 632031) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is 5-methyl-7,16-dioxahexacyclo[13.6.1.01,8.04,21.09,14.018,22]docos-9(14)-ene-10,13,17-trione.

Molecular Properties

Compound Name5-methyl-7,16-dioxahexacyclo[13.6.1.01,8.04,21.09,14.018,22]docos-9(14)-ene-10,13,17-trione
PubChem CID632031
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name5-methyl-7,16-dioxahexacyclo[13.6.1.01,8.04,21.09,14.018,22]docos-9(14)-ene-10,13,17-trione
SMILESCC1COC2C3=C(C(=O)CCC3=O)C3OC(=O)C4CCC5C1CCC25C43
InChIInChI=1S/C21H24O5/c1-9-8-25-19-16-14(23)5-4-13(22)15(16)18-17-11(20(24)26-18)2-3-12-10(9)6-7-21(12,17)19/h9-12,17-19H,2-8H2,1H3
InChIKeyRXAKCDLXMRNEDU-UHFFFAOYSA-N
XLogP2.23
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-methyl-7,16-dioxahexacyclo[13.6.1.01,8.04,21.09,14.018,22]docos-9(14)-ene-10,13,17-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methyl-7,16-dioxahexacyclo[13.6.1.01,8.04,21.09,14.018,22]docos-9(14)-ene-10,13,17-trione?
The IUPAC name of 5-methyl-7,16-dioxahexacyclo[13.6.1.01,8.04,21.09,14.018,22]docos-9(14)-ene-10,13,17-trione (CID 632031) is 5-methyl-7,16-dioxahexacyclo[13.6.1.01,8.04,21.09,14.018,22]docos-9(14)-ene-10,13,17-trione.
What is the SMILES notation for 5-methyl-7,16-dioxahexacyclo[13.6.1.01,8.04,21.09,14.018,22]docos-9(14)-ene-10,13,17-trione?
The canonical SMILES for 5-methyl-7,16-dioxahexacyclo[13.6.1.01,8.04,21.09,14.018,22]docos-9(14)-ene-10,13,17-trione is CC1COC2C3=C(C(=O)CCC3=O)C3OC(=O)C4CCC5C1CCC25C43.
What is the InChIKey of 5-methyl-7,16-dioxahexacyclo[13.6.1.01,8.04,21.09,14.018,22]docos-9(14)-ene-10,13,17-trione?
The InChIKey is RXAKCDLXMRNEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O5/c1-9-8-25-19-16-14(23)5-4-13(22)15(16)18-17-11(20(24)26-18)2-3-12-10(9)6-7-21(12,17)19/h9-12,17-19H,2-8H2,1H3.
What are the key properties of 5-methyl-7,16-dioxahexacyclo[13.6.1.01,8.04,21.09,14.018,22]docos-9(14)-ene-10,13,17-trione?
5-methyl-7,16-dioxahexacyclo[13.6.1.01,8.04,21.09,14.018,22]docos-9(14)-ene-10,13,17-trione has a molecular weight of 356.42 g/mol, XLogP of 2.23, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7,16-dioxahexacyclo[13.6.1.01,8.04,21.09,14.018,22]docos-9(14)-ene-10,13,17-trione is sourced from PubChem (CID 632031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).