5-(1,3-benzodioxol-5-yl)-3,11,13-trioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),4,8-tetraen-6-one

C22H18O6 — CID 122685049

IUPAC5-(1,3-benzodioxol-5-yl)-3,11,13-trioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),4,8-tetraen-6-one
SMILESO=c1c(-c2ccc3c(c2)OCO3)coc2c3c(ccc12)OC1OCCCC1C3
InChIInChI=1S/C22H18O6/c23-20-14-4-6-17-15(8-13-2-1-7-24-22(13)28-17)21(14)25-10-16(20)12-3-5-18-19(9-12)27-11-26-18/h3-6,9-10,13,22H,1-2,7-8,11H2
InChIKeyGHPBQLYKOBKOFL-UHFFFAOYSA-N
MW378.38 g/mol
LogP3.88
Rot. Bonds1

About 5-(1,3-benzodioxol-5-yl)-3,11,13-trioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),4,8-tetraen-6-one

5-(1,3-benzodioxol-5-yl)-3,11,13-trioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),4,8-tetraen-6-one (PubChem CID 122685049) has the molecular formula C22H18O6 and a molecular weight of 378.38 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-3,11,13-trioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),4,8-tetraen-6-one.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-3,11,13-trioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),4,8-tetraen-6-one
PubChem CID122685049
Molecular FormulaC22H18O6
Molecular Weight378.38 g/mol
Exact Mass378.11
IUPAC Name5-(1,3-benzodioxol-5-yl)-3,11,13-trioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),4,8-tetraen-6-one
SMILESO=c1c(-c2ccc3c(c2)OCO3)coc2c3c(ccc12)OC1OCCCC1C3
InChIInChI=1S/C22H18O6/c23-20-14-4-6-17-15(8-13-2-1-7-24-22(13)28-17)21(14)25-10-16(20)12-3-5-18-19(9-12)27-11-26-18/h3-6,9-10,13,22H,1-2,7-8,11H2
InChIKeyGHPBQLYKOBKOFL-UHFFFAOYSA-N
XLogP3.88
TPSA67.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-(1,3-benzodioxol-5-yl)-3,11,13-trioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),4,8-tetraen-6-one 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-(1,3-benzodioxol-5-yl)-3,11,13-trioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),4,8-tetraen-6-one?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-3,11,13-trioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),4,8-tetraen-6-one (CID 122685049) is 5-(1,3-benzodioxol-5-yl)-3,11,13-trioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),4,8-tetraen-6-one.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-3,11,13-trioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),4,8-tetraen-6-one?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-3,11,13-trioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),4,8-tetraen-6-one is O=c1c(-c2ccc3c(c2)OCO3)coc2c3c(ccc12)OC1OCCCC1C3.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-3,11,13-trioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),4,8-tetraen-6-one?
The InChIKey is GHPBQLYKOBKOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O6/c23-20-14-4-6-17-15(8-13-2-1-7-24-22(13)28-17)21(14)25-10-16(20)12-3-5-18-19(9-12)27-11-26-18/h3-6,9-10,13,22H,1-2,7-8,11H2.
What are the key properties of 5-(1,3-benzodioxol-5-yl)-3,11,13-trioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),4,8-tetraen-6-one?
5-(1,3-benzodioxol-5-yl)-3,11,13-trioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),4,8-tetraen-6-one has a molecular weight of 378.38 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-3,11,13-trioxatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),4,8-tetraen-6-one is sourced from PubChem (CID 122685049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).