(2S,3aR,9aS)-2-acetyl-2,3,3a,9a-tetrahydrobenzo[f][1]benzofuran-4,9-dione

C14H12O4 — CID 125130393

IUPAC(2S,3aR,9aS)-2-acetyl-2,3,3a,9a-tetrahydrobenzo[f][1]benzofuran-4,9-dione
SMILESCC(=O)[C@@H]1C[C@H]2C(=O)c3ccccc3C(=O)[C@H]2O1
InChIInChI=1S/C14H12O4/c1-7(15)11-6-10-12(16)8-4-2-3-5-9(8)13(17)14(10)18-11/h2-5,10-11,14H,6H2,1H3/t10-,11-,14-/m0/s1
InChIKeyRYPOUKODPUOITK-MJVIPROJSA-N
MW244.25 g/mol
LogP1.43
Rot. Bonds1

About (2S,3aR,9aS)-2-acetyl-2,3,3a,9a-tetrahydrobenzo[f][1]benzofuran-4,9-dione

(2S,3aR,9aS)-2-acetyl-2,3,3a,9a-tetrahydrobenzo[f][1]benzofuran-4,9-dione (PubChem CID 125130393) has the molecular formula C14H12O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is (2S,3aR,9aS)-2-acetyl-2,3,3a,9a-tetrahydrobenzo[f][1]benzofuran-4,9-dione.

Molecular Properties

Compound Name(2S,3aR,9aS)-2-acetyl-2,3,3a,9a-tetrahydrobenzo[f][1]benzofuran-4,9-dione
PubChem CID125130393
Molecular FormulaC14H12O4
Molecular Weight244.25 g/mol
Exact Mass244.07
IUPAC Name(2S,3aR,9aS)-2-acetyl-2,3,3a,9a-tetrahydrobenzo[f][1]benzofuran-4,9-dione
SMILESCC(=O)[C@@H]1C[C@H]2C(=O)c3ccccc3C(=O)[C@H]2O1
InChIInChI=1S/C14H12O4/c1-7(15)11-6-10-12(16)8-4-2-3-5-9(8)13(17)14(10)18-11/h2-5,10-11,14H,6H2,1H3/t10-,11-,14-/m0/s1
InChIKeyRYPOUKODPUOITK-MJVIPROJSA-N
XLogP1.43
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}

Analyze (2S,3aR,9aS)-2-acetyl-2,3,3a,9a-tetrahydrobenzo[f][1]benzofuran-4,9-dione with MolForge

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Related Compounds

2,3-Epoxy-2-methyl-1,4-naphthoquinone
CID 85845
Naphtho[2,3-b]furan-4,9-dione, 2-acetyl-3a,9a-dihydro-
CID 91971765
1a-(3-methylbut-2-enyl)naphtho[2,3-b]oxirene-2,7(1aH,7aH)-dione
CID 44576050
(1aS,7aR)-1a-(3-methylbut-2-enyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione
CID 70691962
2-Methoxy-6-methyl-2,3-dihydronaphthalene-1,4-dione
CID 145950890
(2S)-2-acetyl-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione
CID 135218930
(2R,3aS,9aR)-2-(2-hydroxypropan-2-yl)-9a-(3-methylbut-2-enyl)-3,3a-dihydro-2H-benzo[f][1]benzofuran-4,9-dione
CID 10544262
(4aS,10aS)-2,2-dimethyl-4a,10a-dihydrobenzo[g]chromene-5,10-dione
CID 163018299
(2S,3aR,9aS)-2-(2-hydroxypropan-2-yl)-9a-(3-methylbut-2-enyl)-3,3a-dihydro-2H-benzo[f][1]benzofuran-4,9-dione
CID 163043953
(2R,3aR,9bS)-2,3,3-trimethyl-3a,9b-dihydro-2H-benzo[g][1]benzofuran-4,5-dione
CID 163048128
(2R,3R,3aR,9aR)-3-hydroxy-2-prop-1-en-2-yl-2,3,3a,9a-tetrahydrobenzo[f][1]benzofuran-4,9-dione
CID 163052667
(2S,3S)-2-hydroxy-3-(3-methylbut-2-enyl)-2,3-dihydronaphthalene-1,4-dione
CID 163188376

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,9aS)-2-acetyl-2,3,3a,9a-tetrahydrobenzo[f][1]benzofuran-4,9-dione?
The IUPAC name of (2S,3aR,9aS)-2-acetyl-2,3,3a,9a-tetrahydrobenzo[f][1]benzofuran-4,9-dione (CID 125130393) is (2S,3aR,9aS)-2-acetyl-2,3,3a,9a-tetrahydrobenzo[f][1]benzofuran-4,9-dione.
What is the SMILES notation for (2S,3aR,9aS)-2-acetyl-2,3,3a,9a-tetrahydrobenzo[f][1]benzofuran-4,9-dione?
The canonical SMILES for (2S,3aR,9aS)-2-acetyl-2,3,3a,9a-tetrahydrobenzo[f][1]benzofuran-4,9-dione is CC(=O)[C@@H]1C[C@H]2C(=O)c3ccccc3C(=O)[C@H]2O1.
What is the InChIKey of (2S,3aR,9aS)-2-acetyl-2,3,3a,9a-tetrahydrobenzo[f][1]benzofuran-4,9-dione?
The InChIKey is RYPOUKODPUOITK-MJVIPROJSA-N. The full InChI is InChI=1S/C14H12O4/c1-7(15)11-6-10-12(16)8-4-2-3-5-9(8)13(17)14(10)18-11/h2-5,10-11,14H,6H2,1H3/t10-,11-,14-/m0/s1.
What are the key properties of (2S,3aR,9aS)-2-acetyl-2,3,3a,9a-tetrahydrobenzo[f][1]benzofuran-4,9-dione?
(2S,3aR,9aS)-2-acetyl-2,3,3a,9a-tetrahydrobenzo[f][1]benzofuran-4,9-dione has a molecular weight of 244.25 g/mol, XLogP of 1.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,9aS)-2-acetyl-2,3,3a,9a-tetrahydrobenzo[f][1]benzofuran-4,9-dione is sourced from PubChem (CID 125130393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).