3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione

C12H10O3 — CID 54561641

IUPAC3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione
SMILESO=C1OC(=O)C2c3ccccc3CCC12
InChIInChI=1S/C12H10O3/c13-11-9-6-5-7-3-1-2-4-8(7)10(9)12(14)15-11/h1-4,9-10H,5-6H2
InChIKeyZQYNIXTZANPCOT-UHFFFAOYSA-N
MW202.21 g/mol
LogP1.42
Rot. Bonds

About 3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione

3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione (PubChem CID 54561641) has the molecular formula C12H10O3 and a molecular weight of 202.21 g/mol. Its IUPAC name is 3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione.

Molecular Properties

Compound Name3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione
PubChem CID54561641
Molecular FormulaC12H10O3
Molecular Weight202.21 g/mol
Exact Mass202.06
IUPAC Name3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione
SMILESO=C1OC(=O)C2c3ccccc3CCC12
InChIInChI=1S/C12H10O3/c13-11-9-6-5-7-3-1-2-4-8(7)10(9)12(14)15-11/h1-4,9-10H,5-6H2
InChIKeyZQYNIXTZANPCOT-UHFFFAOYSA-N
XLogP1.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3aS,4S,9aR)-4-phenyl-3a,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1,3-dione
CID 101045101
1-(benzenesulfonyl)-4,5,5a,8a-tetrahydrofuro[3,4-g]indole-6,8-dione
CID 15185319
(4aR,10bR)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one
CID 10750589
2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one
CID 19707357
(4aS,10aS)-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-one
CID 141032918
(1S)-1-cyclopentyl-2,3-dihydro-1H-indene
CID 134946753
(3S,7S)-5-oxapentacyclo[9.8.2.214,17.02,10.03,7]tricosa-1,10,14,16,20,22-hexaene-4,6-dione
CID 11609652
(3S,3aR,9bR)-3-methyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
CID 10726799
4-oxido-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-ium-3-one
CID 141000697
1,3,3a,4,5,9b-hexahydrocyclopenta[a]naphthalen-2-one
CID 19347400
(3aS,7aR)-6,7-dimethyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
CID 98116507
(2R)-2-[(1S)-2,3-dihydro-1H-inden-1-yl]oxolane
CID 11550131

Frequently Asked Questions

What is the IUPAC name of 3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione?
The IUPAC name of 3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione (CID 54561641) is 3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione.
What is the SMILES notation for 3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione?
The canonical SMILES for 3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione is O=C1OC(=O)C2c3ccccc3CCC12.
What is the InChIKey of 3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione?
The InChIKey is ZQYNIXTZANPCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O3/c13-11-9-6-5-7-3-1-2-4-8(7)10(9)12(14)15-11/h1-4,9-10H,5-6H2.
What are the key properties of 3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione?
3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione has a molecular weight of 202.21 g/mol, XLogP of 1.42, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione is sourced from PubChem (CID 54561641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).