(3aS,7aS)-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2,7-dione

C8H10O3 — CID 131019876

IUPAC(3aS,7aS)-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2,7-dione
SMILESO=C1C[C@@H]2CCCC(=O)[C@H]2O1
InChIInChI=1S/C8H10O3/c9-6-3-1-2-5-4-7(10)11-8(5)6/h5,8H,1-4H2/t5-,8-/m0/s1
InChIKeyMNCBDWDPKACBFK-XNCJUZBTSA-N
MW154.16 g/mol
LogP0.67
Rot. Bonds

About (3aS,7aS)-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2,7-dione

(3aS,7aS)-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2,7-dione (PubChem CID 131019876) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is (3aS,7aS)-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2,7-dione.

Molecular Properties

Compound Name(3aS,7aS)-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2,7-dione
PubChem CID131019876
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name(3aS,7aS)-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2,7-dione
SMILESO=C1C[C@@H]2CCCC(=O)[C@H]2O1
InChIInChI=1S/C8H10O3/c9-6-3-1-2-5-4-7(10)11-8(5)6/h5,8H,1-4H2/t5-,8-/m0/s1
InChIKeyMNCBDWDPKACBFK-XNCJUZBTSA-N
XLogP0.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,7aS)-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2,7-dione with MolForge

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Related Compounds

(2R,6S)-3-oxatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-4-one
CID 154716882
3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 11665410
(3aS,8S,8bR)-8-methyl-3,3a,4,5,6,7,8,8b-octahydroindeno[1,2-b]furan-2-one
CID 11063257
3,3a,4,5,6,7,8,8a-octahydrocyclohepta[b]furan-2-one
CID 12654980
(9aR)-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[b]furan-2-one
CID 101268349
(1S)-7-oxabicyclo[4.1.0]heptan-2-one
CID 142166614
3,4,4a,5,7,8,9,9a-octahydro-2H-benzo[7]annulene-1,6-dione
CID 13403967
(3aR,7aS)-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-2-one
CID 11788349
(4aS,9aR)-2,3,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,6-dione
CID 138606681
(1S,6R)-bicyclo[4.1.0]heptan-2-one
CID 10920468
(3aR,4aR,8aR,9aR)-8a-methyl-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2,5-dione
CID 10889494
(1R,7R)-4-oxabicyclo[5.5.0]dodecane-2,5-dione
CID 11287061

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2,7-dione?
The IUPAC name of (3aS,7aS)-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2,7-dione (CID 131019876) is (3aS,7aS)-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2,7-dione.
What is the SMILES notation for (3aS,7aS)-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2,7-dione?
The canonical SMILES for (3aS,7aS)-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2,7-dione is O=C1C[C@@H]2CCCC(=O)[C@H]2O1.
What is the InChIKey of (3aS,7aS)-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2,7-dione?
The InChIKey is MNCBDWDPKACBFK-XNCJUZBTSA-N. The full InChI is InChI=1S/C8H10O3/c9-6-3-1-2-5-4-7(10)11-8(5)6/h5,8H,1-4H2/t5-,8-/m0/s1.
What are the key properties of (3aS,7aS)-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2,7-dione?
(3aS,7aS)-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2,7-dione has a molecular weight of 154.16 g/mol, XLogP of 0.67, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2,7-dione is sourced from PubChem (CID 131019876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).