(5aS,9aS)-2,3,4,5a,6,8,9,9a-octahydrodibenzofuran-1,7-dione

C12H14O3 — CID 132521066

IUPAC(5aS,9aS)-2,3,4,5a,6,8,9,9a-octahydrodibenzofuran-1,7-dione
SMILESO=C1CC[C@H]2C3=C(CCCC3=O)O[C@H]2C1
InChIInChI=1S/C12H14O3/c13-7-4-5-8-11(6-7)15-10-3-1-2-9(14)12(8)10/h8,11H,1-6H2/t8-,11+/m1/s1
InChIKeyGDPSGQWDXMDYRP-KCJUWKMLSA-N
MW206.24 g/mol
LogP1.76
Rot. Bonds

About (5aS,9aS)-2,3,4,5a,6,8,9,9a-octahydrodibenzofuran-1,7-dione

(5aS,9aS)-2,3,4,5a,6,8,9,9a-octahydrodibenzofuran-1,7-dione (PubChem CID 132521066) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (5aS,9aS)-2,3,4,5a,6,8,9,9a-octahydrodibenzofuran-1,7-dione.

Molecular Properties

Compound Name(5aS,9aS)-2,3,4,5a,6,8,9,9a-octahydrodibenzofuran-1,7-dione
PubChem CID132521066
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(5aS,9aS)-2,3,4,5a,6,8,9,9a-octahydrodibenzofuran-1,7-dione
SMILESO=C1CC[C@H]2C3=C(CCCC3=O)O[C@H]2C1
InChIInChI=1S/C12H14O3/c13-7-4-5-8-11(6-7)15-10-3-1-2-9(14)12(8)10/h8,11H,1-6H2/t8-,11+/m1/s1
InChIKeyGDPSGQWDXMDYRP-KCJUWKMLSA-N
XLogP1.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5aS,9aS)-2,3,4,5a,6,8,9,9a-octahydrodibenzofuran-1,7-dione with MolForge

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Related Compounds

3,3-Dimethyl-2,4,5a,6,7,8,9,9a-octahydrodibenzofuran-1-one
CID 2732728
(5aS,8R,9aS)-8-prop-2-enyl-2,3,4,5a,6,8,9,9a-octahydrodibenzofuran-1,7-dione
CID 164684075
2-(2-cyclohexyl-2-oxoethyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
CID 101224910
1-[(3aS,7aS)-2-methyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-3-yl]ethanone
CID 135080509
7-acetyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
CID 11008523
3,4,5a,6,7,8,9,9a-octahydrodibenzo[b,d]furan-1(2H)-one
CID 15473347
Methyl 1-oxo-1,2,3,4,5a,6,7,8,9,9a-decahydrodibenzo[b,d]furan-2-carboxylate
CID 68801861
3-ethyl-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-one
CID 89274856
4-ethyl-2-propyl-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyran-5-one
CID 170742861
2,4-diethyl-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyran-5-one
CID 170742916
(5aS,9aS)-3,3-dimethyl-2,4,5a,6,7,8,9,9a-octahydrodibenzofuran-1-one
CID 6925378
(5aR,9aS)-3,3-dimethyl-2,4,5a,6,7,8,9,9a-octahydrodibenzofuran-1-one
CID 6925379

Frequently Asked Questions

What is the IUPAC name of (5aS,9aS)-2,3,4,5a,6,8,9,9a-octahydrodibenzofuran-1,7-dione?
The IUPAC name of (5aS,9aS)-2,3,4,5a,6,8,9,9a-octahydrodibenzofuran-1,7-dione (CID 132521066) is (5aS,9aS)-2,3,4,5a,6,8,9,9a-octahydrodibenzofuran-1,7-dione.
What is the SMILES notation for (5aS,9aS)-2,3,4,5a,6,8,9,9a-octahydrodibenzofuran-1,7-dione?
The canonical SMILES for (5aS,9aS)-2,3,4,5a,6,8,9,9a-octahydrodibenzofuran-1,7-dione is O=C1CC[C@H]2C3=C(CCCC3=O)O[C@H]2C1.
What is the InChIKey of (5aS,9aS)-2,3,4,5a,6,8,9,9a-octahydrodibenzofuran-1,7-dione?
The InChIKey is GDPSGQWDXMDYRP-KCJUWKMLSA-N. The full InChI is InChI=1S/C12H14O3/c13-7-4-5-8-11(6-7)15-10-3-1-2-9(14)12(8)10/h8,11H,1-6H2/t8-,11+/m1/s1.
What are the key properties of (5aS,9aS)-2,3,4,5a,6,8,9,9a-octahydrodibenzofuran-1,7-dione?
(5aS,9aS)-2,3,4,5a,6,8,9,9a-octahydrodibenzofuran-1,7-dione has a molecular weight of 206.24 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aS)-2,3,4,5a,6,8,9,9a-octahydrodibenzofuran-1,7-dione is sourced from PubChem (CID 132521066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).