3,8-dioxatricyclo[8.5.3.013,17]octadeca-1(16),10(18),11,13(17),14-pentaene-2,9-dione

C16H14O4 — CID 54164116

IUPAC3,8-dioxatricyclo[8.5.3.013,17]octadeca-1(16),10(18),11,13(17),14-pentaene-2,9-dione
SMILESO=C1OCCCCOC(=O)c2ccc3ccc1cc3c2
InChIInChI=1S/C16H14O4/c17-15-12-5-3-11-4-6-13(10-14(11)9-12)16(18)20-8-2-1-7-19-15/h3-6,9-10H,1-2,7-8H2
InChIKeyOQLOHNQZBKWWGS-UHFFFAOYSA-N
MW270.28 g/mol
LogP2.95
Rot. Bonds

About 3,8-dioxatricyclo[8.5.3.013,17]octadeca-1(16),10(18),11,13(17),14-pentaene-2,9-dione

3,8-dioxatricyclo[8.5.3.013,17]octadeca-1(16),10(18),11,13(17),14-pentaene-2,9-dione (PubChem CID 54164116) has the molecular formula C16H14O4 and a molecular weight of 270.28 g/mol. Its IUPAC name is 3,8-dioxatricyclo[8.5.3.013,17]octadeca-1(16),10(18),11,13(17),14-pentaene-2,9-dione.

Molecular Properties

Compound Name3,8-dioxatricyclo[8.5.3.013,17]octadeca-1(16),10(18),11,13(17),14-pentaene-2,9-dione
PubChem CID54164116
Molecular FormulaC16H14O4
Molecular Weight270.28 g/mol
Exact Mass270.09
IUPAC Name3,8-dioxatricyclo[8.5.3.013,17]octadeca-1(16),10(18),11,13(17),14-pentaene-2,9-dione
SMILESO=C1OCCCCOC(=O)c2ccc3ccc1cc3c2
InChIInChI=1S/C16H14O4/c17-15-12-5-3-11-4-6-13(10-14(11)9-12)16(18)20-8-2-1-7-19-15/h3-6,9-10H,1-2,7-8H2
InChIKeyOQLOHNQZBKWWGS-UHFFFAOYSA-N
XLogP2.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,8-dioxatricyclo[8.5.3.013,17]octadeca-1(16),10(18),11,13(17),14-pentaene-2,9-dione?
The IUPAC name of 3,8-dioxatricyclo[8.5.3.013,17]octadeca-1(16),10(18),11,13(17),14-pentaene-2,9-dione (CID 54164116) is 3,8-dioxatricyclo[8.5.3.013,17]octadeca-1(16),10(18),11,13(17),14-pentaene-2,9-dione.
What is the SMILES notation for 3,8-dioxatricyclo[8.5.3.013,17]octadeca-1(16),10(18),11,13(17),14-pentaene-2,9-dione?
The canonical SMILES for 3,8-dioxatricyclo[8.5.3.013,17]octadeca-1(16),10(18),11,13(17),14-pentaene-2,9-dione is O=C1OCCCCOC(=O)c2ccc3ccc1cc3c2.
What is the InChIKey of 3,8-dioxatricyclo[8.5.3.013,17]octadeca-1(16),10(18),11,13(17),14-pentaene-2,9-dione?
The InChIKey is OQLOHNQZBKWWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4/c17-15-12-5-3-11-4-6-13(10-14(11)9-12)16(18)20-8-2-1-7-19-15/h3-6,9-10H,1-2,7-8H2.
What are the key properties of 3,8-dioxatricyclo[8.5.3.013,17]octadeca-1(16),10(18),11,13(17),14-pentaene-2,9-dione?
3,8-dioxatricyclo[8.5.3.013,17]octadeca-1(16),10(18),11,13(17),14-pentaene-2,9-dione has a molecular weight of 270.28 g/mol, XLogP of 2.95, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dioxatricyclo[8.5.3.013,17]octadeca-1(16),10(18),11,13(17),14-pentaene-2,9-dione is sourced from PubChem (CID 54164116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).