(3aS,9aS)-3,3a,4,5,8,9-hexahydrocyclopenta[h][2]benzofuran-1,7-dione

C11H12O3 — CID 11446837

IUPAC(3aS,9aS)-3,3a,4,5,8,9-hexahydrocyclopenta[h][2]benzofuran-1,7-dione
SMILESO=C1CC[C@]23C(=O)OC[C@H]2CCC=C13
InChIInChI=1S/C11H12O3/c12-9-4-5-11-7(6-14-10(11)13)2-1-3-8(9)11/h3,7H,1-2,4-6H2/t7-,11+/m1/s1
InChIKeyKTRQSVUKTMIAAK-HQJQHLMTSA-N
MW192.21 g/mol
LogP1.23
Rot. Bonds

About (3aS,9aS)-3,3a,4,5,8,9-hexahydrocyclopenta[h][2]benzofuran-1,7-dione

(3aS,9aS)-3,3a,4,5,8,9-hexahydrocyclopenta[h][2]benzofuran-1,7-dione (PubChem CID 11446837) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is (3aS,9aS)-3,3a,4,5,8,9-hexahydrocyclopenta[h][2]benzofuran-1,7-dione.

Molecular Properties

Compound Name(3aS,9aS)-3,3a,4,5,8,9-hexahydrocyclopenta[h][2]benzofuran-1,7-dione
PubChem CID11446837
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name(3aS,9aS)-3,3a,4,5,8,9-hexahydrocyclopenta[h][2]benzofuran-1,7-dione
SMILESO=C1CC[C@]23C(=O)OC[C@H]2CCC=C13
InChIInChI=1S/C11H12O3/c12-9-4-5-11-7(6-14-10(11)13)2-1-3-8(9)11/h3,7H,1-2,4-6H2/t7-,11+/m1/s1
InChIKeyKTRQSVUKTMIAAK-HQJQHLMTSA-N
XLogP1.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,9aS)-3,3a,4,5,8,9-hexahydrocyclopenta[h][2]benzofuran-1,7-dione with MolForge

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Related Compounds

(1S,4S,9Z,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-6,9-diene-2,8-dione
CID 21724970
(1S,4S,9R,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]tridec-6-ene-2,8-dione
CID 132602922
(1S,4S,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-6,9-diene-2,8-dione
CID 163012343
Ethyl 7-methyl-9-oxospiro[4.5]dec-7-ene-6-carboxylate
CID 68724534
(4aS,5R)-6-methylspiro[2,3,4,4a-tetrahydronaphthalene-5,3'-oxolane]-1,2'-dione
CID 23649511
methyl (5aS,8aS)-6-oxo-1,2,3,5,5a,8b-hexahydro-as-indacene-8a-carboxylate
CID 134976163
(3aS,9R,9aS)-9-ethyl-3,3-dimethyl-4,5,8,9-tetrahydro-3aH-indeno[1,7a-c]furan-1,7-dione
CID 139095225
(3aS,9R,9aS)-3,3,9-trimethyl-4,5,8,9-tetrahydro-3aH-indeno[1,7a-c]furan-1,7-dione
CID 139095226
(1R,4S,12R)-4-methyl-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-3,9-dione
CID 10608349
4,7-Diacetyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
CID 60136173
(1S,6S)-8-oxatricyclo[4.3.3.01,6]dodec-4-ene-7,11-dione
CID 140813592
(1S,6R)-8-oxatricyclo[4.3.3.01,6]dodec-3-ene-7,11-dione
CID 140813594

Frequently Asked Questions

What is the IUPAC name of (3aS,9aS)-3,3a,4,5,8,9-hexahydrocyclopenta[h][2]benzofuran-1,7-dione?
The IUPAC name of (3aS,9aS)-3,3a,4,5,8,9-hexahydrocyclopenta[h][2]benzofuran-1,7-dione (CID 11446837) is (3aS,9aS)-3,3a,4,5,8,9-hexahydrocyclopenta[h][2]benzofuran-1,7-dione.
What is the SMILES notation for (3aS,9aS)-3,3a,4,5,8,9-hexahydrocyclopenta[h][2]benzofuran-1,7-dione?
The canonical SMILES for (3aS,9aS)-3,3a,4,5,8,9-hexahydrocyclopenta[h][2]benzofuran-1,7-dione is O=C1CC[C@]23C(=O)OC[C@H]2CCC=C13.
What is the InChIKey of (3aS,9aS)-3,3a,4,5,8,9-hexahydrocyclopenta[h][2]benzofuran-1,7-dione?
The InChIKey is KTRQSVUKTMIAAK-HQJQHLMTSA-N. The full InChI is InChI=1S/C11H12O3/c12-9-4-5-11-7(6-14-10(11)13)2-1-3-8(9)11/h3,7H,1-2,4-6H2/t7-,11+/m1/s1.
What are the key properties of (3aS,9aS)-3,3a,4,5,8,9-hexahydrocyclopenta[h][2]benzofuran-1,7-dione?
(3aS,9aS)-3,3a,4,5,8,9-hexahydrocyclopenta[h][2]benzofuran-1,7-dione has a molecular weight of 192.21 g/mol, XLogP of 1.23, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9aS)-3,3a,4,5,8,9-hexahydrocyclopenta[h][2]benzofuran-1,7-dione is sourced from PubChem (CID 11446837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).