6,8,8a,9-tetrahydro-5aH-[2]benzofuro[5,6-f][1,3]benzodioxol-5-one

C13H12O4 — CID 154326263

IUPAC6,8,8a,9-tetrahydro-5aH-[2]benzofuro[5,6-f][1,3]benzodioxol-5-one
SMILESO=C1c2cc3c(cc2CC2COCC12)OCO3
InChIInChI=1S/C13H12O4/c14-13-9-3-12-11(16-6-17-12)2-7(9)1-8-4-15-5-10(8)13/h2-3,8,10H,1,4-6H2
InChIKeyKSJJGTZMFOIXEI-UHFFFAOYSA-N
MW232.23 g/mol
LogP1.42
Rot. Bonds

About 6,8,8a,9-tetrahydro-5aH-[2]benzofuro[5,6-f][1,3]benzodioxol-5-one

6,8,8a,9-tetrahydro-5aH-[2]benzofuro[5,6-f][1,3]benzodioxol-5-one (PubChem CID 154326263) has the molecular formula C13H12O4 and a molecular weight of 232.23 g/mol. Its IUPAC name is 6,8,8a,9-tetrahydro-5aH-[2]benzofuro[5,6-f][1,3]benzodioxol-5-one.

Molecular Properties

Compound Name6,8,8a,9-tetrahydro-5aH-[2]benzofuro[5,6-f][1,3]benzodioxol-5-one
PubChem CID154326263
Molecular FormulaC13H12O4
Molecular Weight232.23 g/mol
Exact Mass232.07
IUPAC Name6,8,8a,9-tetrahydro-5aH-[2]benzofuro[5,6-f][1,3]benzodioxol-5-one
SMILESO=C1c2cc3c(cc2CC2COCC12)OCO3
InChIInChI=1S/C13H12O4/c14-13-9-3-12-11(16-6-17-12)2-7(9)1-8-4-15-5-10(8)13/h2-3,8,10H,1,4-6H2
InChIKeyKSJJGTZMFOIXEI-UHFFFAOYSA-N
XLogP1.42
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6,8,8a,9-tetrahydro-5aH-[2]benzofuro[5,6-f][1,3]benzodioxol-5-one with MolForge

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Related Compounds

6-bromo-5,6-dihydrocyclopenta[f][1,3]benzodioxol-7-one
CID 10944996
(5aR,8aR)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one
CID 71220428
(5aS,8aR)-5-propan-2-ylidene-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 71220166
(9R,13R)-5-hydroxy-3,4-dimethoxy-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaen-10-one
CID 102061567
(6R)-6-methyl-6,7-dihydro-5H-benzo[f][1,3]benzodioxol-8-one
CID 134967336
6-methyl-8,9-dihydrothiepino[4,5-f][1,3]benzodioxol-5-one
CID 142631341
methyl (6S,8R)-6-ethyl-5-oxo-8,9-dihydrothiepino[4,5-f][1,3]benzodioxole-8-carboxylate
CID 10828611
N-[(6R)-8-oxo-6,7-dihydro-5H-benzo[f][1,3]benzodioxol-6-yl]benzamide
CID 132582403
(6R,8S)-8-methyl-7-oxo-5,6,8,9-tetrahydrothiepino[4,5-f][1,3]benzodioxole-6-carboxylic acid
CID 154163930
cyclopenta[f][1,3]benzodioxole-5,7-dione
CID 11127061
6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-6-ylazanium
CID 51419396
1-[(8S)-5-(4-aminophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone
CID 15759977

Frequently Asked Questions

What is the IUPAC name of 6,8,8a,9-tetrahydro-5aH-[2]benzofuro[5,6-f][1,3]benzodioxol-5-one?
The IUPAC name of 6,8,8a,9-tetrahydro-5aH-[2]benzofuro[5,6-f][1,3]benzodioxol-5-one (CID 154326263) is 6,8,8a,9-tetrahydro-5aH-[2]benzofuro[5,6-f][1,3]benzodioxol-5-one.
What is the SMILES notation for 6,8,8a,9-tetrahydro-5aH-[2]benzofuro[5,6-f][1,3]benzodioxol-5-one?
The canonical SMILES for 6,8,8a,9-tetrahydro-5aH-[2]benzofuro[5,6-f][1,3]benzodioxol-5-one is O=C1c2cc3c(cc2CC2COCC12)OCO3.
What is the InChIKey of 6,8,8a,9-tetrahydro-5aH-[2]benzofuro[5,6-f][1,3]benzodioxol-5-one?
The InChIKey is KSJJGTZMFOIXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4/c14-13-9-3-12-11(16-6-17-12)2-7(9)1-8-4-15-5-10(8)13/h2-3,8,10H,1,4-6H2.
What are the key properties of 6,8,8a,9-tetrahydro-5aH-[2]benzofuro[5,6-f][1,3]benzodioxol-5-one?
6,8,8a,9-tetrahydro-5aH-[2]benzofuro[5,6-f][1,3]benzodioxol-5-one has a molecular weight of 232.23 g/mol, XLogP of 1.42, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8,8a,9-tetrahydro-5aH-[2]benzofuro[5,6-f][1,3]benzodioxol-5-one is sourced from PubChem (CID 154326263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).