7,16-dimethyl-3,8,12,19,20-pentaoxatricyclo[14.2.1.17,10]icosane-4,13-dione

C17H26O7 — CID 58061632

IUPAC7,16-dimethyl-3,8,12,19,20-pentaoxatricyclo[14.2.1.17,10]icosane-4,13-dione
SMILESCC12CCC(=O)OCC3COC(C)(CCC(=O)OCC(CC1)O2)O3
InChIInChI=1S/C17H26O7/c1-16-6-3-12(23-16)9-20-15(19)5-8-17(2)22-11-13(24-17)10-21-14(18)4-7-16/h12-13H,3-11H2,1-2H3
InChIKeyNHSCSQUUFJPXKB-UHFFFAOYSA-N
MW342.39 g/mol
LogP1.72
Rot. Bonds

About 7,16-dimethyl-3,8,12,19,20-pentaoxatricyclo[14.2.1.17,10]icosane-4,13-dione

7,16-dimethyl-3,8,12,19,20-pentaoxatricyclo[14.2.1.17,10]icosane-4,13-dione (PubChem CID 58061632) has the molecular formula C17H26O7 and a molecular weight of 342.39 g/mol. Its IUPAC name is 7,16-dimethyl-3,8,12,19,20-pentaoxatricyclo[14.2.1.17,10]icosane-4,13-dione.

Molecular Properties

Compound Name7,16-dimethyl-3,8,12,19,20-pentaoxatricyclo[14.2.1.17,10]icosane-4,13-dione
PubChem CID58061632
Molecular FormulaC17H26O7
Molecular Weight342.39 g/mol
Exact Mass342.17
IUPAC Name7,16-dimethyl-3,8,12,19,20-pentaoxatricyclo[14.2.1.17,10]icosane-4,13-dione
SMILESCC12CCC(=O)OCC3COC(C)(CCC(=O)OCC(CC1)O2)O3
InChIInChI=1S/C17H26O7/c1-16-6-3-12(23-16)9-20-15(19)5-8-17(2)22-11-13(24-17)10-21-14(18)4-7-16/h12-13H,3-11H2,1-2H3
InChIKeyNHSCSQUUFJPXKB-UHFFFAOYSA-N
XLogP1.72
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7,16-dimethyl-3,8,12,19,20-pentaoxatricyclo[14.2.1.17,10]icosane-4,13-dione?
The IUPAC name of 7,16-dimethyl-3,8,12,19,20-pentaoxatricyclo[14.2.1.17,10]icosane-4,13-dione (CID 58061632) is 7,16-dimethyl-3,8,12,19,20-pentaoxatricyclo[14.2.1.17,10]icosane-4,13-dione.
What is the SMILES notation for 7,16-dimethyl-3,8,12,19,20-pentaoxatricyclo[14.2.1.17,10]icosane-4,13-dione?
The canonical SMILES for 7,16-dimethyl-3,8,12,19,20-pentaoxatricyclo[14.2.1.17,10]icosane-4,13-dione is CC12CCC(=O)OCC3COC(C)(CCC(=O)OCC(CC1)O2)O3.
What is the InChIKey of 7,16-dimethyl-3,8,12,19,20-pentaoxatricyclo[14.2.1.17,10]icosane-4,13-dione?
The InChIKey is NHSCSQUUFJPXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O7/c1-16-6-3-12(23-16)9-20-15(19)5-8-17(2)22-11-13(24-17)10-21-14(18)4-7-16/h12-13H,3-11H2,1-2H3.
What are the key properties of 7,16-dimethyl-3,8,12,19,20-pentaoxatricyclo[14.2.1.17,10]icosane-4,13-dione?
7,16-dimethyl-3,8,12,19,20-pentaoxatricyclo[14.2.1.17,10]icosane-4,13-dione has a molecular weight of 342.39 g/mol, XLogP of 1.72, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7,16-dimethyl-3,8,12,19,20-pentaoxatricyclo[14.2.1.17,10]icosane-4,13-dione is sourced from PubChem (CID 58061632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).