(5aR,8aR)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one

C13H12O4 — CID 71220428

IUPAC(5aR,8aR)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one
SMILESO=C1OC[C@@H]2Cc3cc4c(cc3C[C@@H]12)OCO4
InChIInChI=1S/C13H12O4/c14-13-10-2-8-4-12-11(16-6-17-12)3-7(8)1-9(10)5-15-13/h3-4,9-10H,1-2,5-6H2/t9-,10+/m0/s1
InChIKeyKDAVTDIQCUOJNV-VHSXEESVSA-N
MW232.23 g/mol
LogP1.30
Rot. Bonds

About (5aR,8aR)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one

(5aR,8aR)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one (PubChem CID 71220428) has the molecular formula C13H12O4 and a molecular weight of 232.23 g/mol. Its IUPAC name is (5aR,8aR)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one.

Molecular Properties

Compound Name(5aR,8aR)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one
PubChem CID71220428
Molecular FormulaC13H12O4
Molecular Weight232.23 g/mol
Exact Mass232.07
IUPAC Name(5aR,8aR)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one
SMILESO=C1OC[C@@H]2Cc3cc4c(cc3C[C@@H]12)OCO4
InChIInChI=1S/C13H12O4/c14-13-10-2-8-4-12-11(16-6-17-12)3-7(8)1-9(10)5-15-13/h3-4,9-10H,1-2,5-6H2/t9-,10+/m0/s1
InChIKeyKDAVTDIQCUOJNV-VHSXEESVSA-N
XLogP1.30
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 ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5aR,8aR)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one?
The IUPAC name of (5aR,8aR)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one (CID 71220428) is (5aR,8aR)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one.
What is the SMILES notation for (5aR,8aR)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one?
The canonical SMILES for (5aR,8aR)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one is O=C1OC[C@@H]2Cc3cc4c(cc3C[C@@H]12)OCO4.
What is the InChIKey of (5aR,8aR)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one?
The InChIKey is KDAVTDIQCUOJNV-VHSXEESVSA-N. The full InChI is InChI=1S/C13H12O4/c14-13-10-2-8-4-12-11(16-6-17-12)3-7(8)1-9(10)5-15-13/h3-4,9-10H,1-2,5-6H2/t9-,10+/m0/s1.
What are the key properties of (5aR,8aR)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one?
(5aR,8aR)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one has a molecular weight of 232.23 g/mol, XLogP of 1.30, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,8aR)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one is sourced from PubChem (CID 71220428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).