9-(1,3-benzodioxol-5-yl)-5-ethylsulfanyl-[2]benzofuro[5,6-f][1,3]benzodioxole-6,8-dione

C22H14O7S — CID 45033839

IUPAC9-(1,3-benzodioxol-5-yl)-5-ethylsulfanyl-[2]benzofuro[5,6-f][1,3]benzodioxole-6,8-dione
SMILESCCSc1c2c(c(-c3ccc4c(c3)OCO4)c3cc4c(cc13)OCO4)C(=O)OC2=O
InChIInChI=1S/C22H14O7S/c1-2-30-20-12-7-16-15(27-9-28-16)6-11(12)17(18-19(20)22(24)29-21(18)23)10-3-4-13-14(5-10)26-8-25-13/h3-7H,2,8-9H2,1H3
InChIKeyCAIXGOZXNXUXMT-UHFFFAOYSA-N
MW422.41 g/mol
LogP4.39
Rot. Bonds3

About 9-(1,3-benzodioxol-5-yl)-5-ethylsulfanyl-[2]benzofuro[5,6-f][1,3]benzodioxole-6,8-dione

9-(1,3-benzodioxol-5-yl)-5-ethylsulfanyl-[2]benzofuro[5,6-f][1,3]benzodioxole-6,8-dione (PubChem CID 45033839) has the molecular formula C22H14O7S and a molecular weight of 422.41 g/mol. Its IUPAC name is 9-(1,3-benzodioxol-5-yl)-5-ethylsulfanyl-[2]benzofuro[5,6-f][1,3]benzodioxole-6,8-dione.

Molecular Properties

Compound Name9-(1,3-benzodioxol-5-yl)-5-ethylsulfanyl-[2]benzofuro[5,6-f][1,3]benzodioxole-6,8-dione
PubChem CID45033839
Molecular FormulaC22H14O7S
Molecular Weight422.41 g/mol
Exact Mass422.05
IUPAC Name9-(1,3-benzodioxol-5-yl)-5-ethylsulfanyl-[2]benzofuro[5,6-f][1,3]benzodioxole-6,8-dione
SMILESCCSc1c2c(c(-c3ccc4c(c3)OCO4)c3cc4c(cc13)OCO4)C(=O)OC2=O
InChIInChI=1S/C22H14O7S/c1-2-30-20-12-7-16-15(27-9-28-16)6-11(12)17(18-19(20)22(24)29-21(18)23)10-3-4-13-14(5-10)26-8-25-13/h3-7H,2,8-9H2,1H3
InChIKeyCAIXGOZXNXUXMT-UHFFFAOYSA-N
XLogP4.39
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 9-(1,3-benzodioxol-5-yl)-5-ethylsulfanyl-[2]benzofuro[5,6-f][1,3]benzodioxole-6,8-dione with MolForge

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Related Compounds

3-(1,3-benzodioxol-5-yl)-6-ethylsulfanylpyridazine
CID 7502887
9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-propoxy-3H-benzo[f][2]benzofuran-1-one
CID 158694845
3-amino-5-(1,3-benzodioxol-5-yl)-4-ethylsulfanylthiophene-2-carboxamide
CID 16750723
4-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[f][2]benzofuran-3-one
CID 156626860
6-(1,3-benzodioxol-5-yl)-2-ethylsulfanyl-3-(4-fluorophenyl)thiopyran-4-one
CID 154711346
9-(1,3-benzodioxol-5-yl)-4-methoxy-6,7-dimethyl-3H-benzo[f][2]benzofuran-1-one
CID 118529965
2-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]acetamide
CID 156626887
9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-(3-hydroxypropoxy)-3H-benzo[f][2]benzofuran-1-one
CID 129085928
dimethyl 8-(1,3-benzodioxol-5-yl)-5-hydroxybenzo[f][1,3]benzodioxole-6,7-dicarboxylate
CID 10455017
diethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 10761728
3-amino-2-(1,3-benzodioxol-5-yl)chromen-4-one
CID 86100284
2-[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]acetic acid
CID 91665266

Frequently Asked Questions

What is the IUPAC name of 9-(1,3-benzodioxol-5-yl)-5-ethylsulfanyl-[2]benzofuro[5,6-f][1,3]benzodioxole-6,8-dione?
The IUPAC name of 9-(1,3-benzodioxol-5-yl)-5-ethylsulfanyl-[2]benzofuro[5,6-f][1,3]benzodioxole-6,8-dione (CID 45033839) is 9-(1,3-benzodioxol-5-yl)-5-ethylsulfanyl-[2]benzofuro[5,6-f][1,3]benzodioxole-6,8-dione.
What is the SMILES notation for 9-(1,3-benzodioxol-5-yl)-5-ethylsulfanyl-[2]benzofuro[5,6-f][1,3]benzodioxole-6,8-dione?
The canonical SMILES for 9-(1,3-benzodioxol-5-yl)-5-ethylsulfanyl-[2]benzofuro[5,6-f][1,3]benzodioxole-6,8-dione is CCSc1c2c(c(-c3ccc4c(c3)OCO4)c3cc4c(cc13)OCO4)C(=O)OC2=O.
What is the InChIKey of 9-(1,3-benzodioxol-5-yl)-5-ethylsulfanyl-[2]benzofuro[5,6-f][1,3]benzodioxole-6,8-dione?
The InChIKey is CAIXGOZXNXUXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14O7S/c1-2-30-20-12-7-16-15(27-9-28-16)6-11(12)17(18-19(20)22(24)29-21(18)23)10-3-4-13-14(5-10)26-8-25-13/h3-7H,2,8-9H2,1H3.
What are the key properties of 9-(1,3-benzodioxol-5-yl)-5-ethylsulfanyl-[2]benzofuro[5,6-f][1,3]benzodioxole-6,8-dione?
9-(1,3-benzodioxol-5-yl)-5-ethylsulfanyl-[2]benzofuro[5,6-f][1,3]benzodioxole-6,8-dione has a molecular weight of 422.41 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,3-benzodioxol-5-yl)-5-ethylsulfanyl-[2]benzofuro[5,6-f][1,3]benzodioxole-6,8-dione is sourced from PubChem (CID 45033839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).