4-(3-oxo-1a,3a,4,5,6,7,7a,7b-octahydrooxireno[2,3-c]isochromen-6-yl)-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione

C17H20O6 — CID 163876864

IUPAC4-(3-oxo-1a,3a,4,5,6,7,7a,7b-octahydrooxireno[2,3-c]isochromen-6-yl)-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
SMILESO=C1OC2OC2C2CC(C3CCCC4C(=O)OC(=O)C43)CCC12
InChIInChI=1S/C17H20O6/c18-14-9-5-4-7(6-11(9)13-17(21-13)23-14)8-2-1-3-10-12(8)16(20)22-15(10)19/h7-13,17H,1-6H2
InChIKeyPPQDTRZDYRVJFA-UHFFFAOYSA-N
MW320.34 g/mol
LogP1.42
Rot. Bonds1

About 4-(3-oxo-1a,3a,4,5,6,7,7a,7b-octahydrooxireno[2,3-c]isochromen-6-yl)-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione

4-(3-oxo-1a,3a,4,5,6,7,7a,7b-octahydrooxireno[2,3-c]isochromen-6-yl)-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione (PubChem CID 163876864) has the molecular formula C17H20O6 and a molecular weight of 320.34 g/mol. Its IUPAC name is 4-(3-oxo-1a,3a,4,5,6,7,7a,7b-octahydrooxireno[2,3-c]isochromen-6-yl)-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4-(3-oxo-1a,3a,4,5,6,7,7a,7b-octahydrooxireno[2,3-c]isochromen-6-yl)-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
PubChem CID163876864
Molecular FormulaC17H20O6
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Name4-(3-oxo-1a,3a,4,5,6,7,7a,7b-octahydrooxireno[2,3-c]isochromen-6-yl)-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
SMILESO=C1OC2OC2C2CC(C3CCCC4C(=O)OC(=O)C43)CCC12
InChIInChI=1S/C17H20O6/c18-14-9-5-4-7(6-11(9)13-17(21-13)23-14)8-2-1-3-10-12(8)16(20)22-15(10)19/h7-13,17H,1-6H2
InChIKeyPPQDTRZDYRVJFA-UHFFFAOYSA-N
XLogP1.42
TPSA82.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(3-oxo-1a,3a,4,5,6,7,7a,7b-octahydrooxireno[2,3-c]isochromen-6-yl)-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione with MolForge

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Related Compounds

(3aR,7aR)-4-methyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
CID 54251539
(1R,2S,6R,7S)-4-oxatricyclo[5.3.2.02,6]dodecane-3,5-dione
CID 87492074
(1S,5R)-3-oxatricyclo[7.3.1.05,13]tridecane-2,4-dione
CID 95907328
3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;1,6-dimethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;4,10-dioxatricyclo[6.4.0.02,6]dodecane-3,5,9,11-tetrone;4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone;4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;3-(2,5-dioxooxolan-3-yl)oxolane-2,5-dione;1,2,6,7-tetramethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
CID 162110111
(1S,2S,6R,7R)-8-oxatricyclo[5.2.2.02,6]undecan-9-one
CID 101453700
(1S,2R,3R,6S,7S,8R)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione
CID 11287707
(1S,2R,6R,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98048036
(1S,2S,6S,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98048070
(1S,3aS,6aR)-1-propan-2-yl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one
CID 101352885
4,10-dioxatricyclo[6.3.2.02,6]tridecane-3,5,9,11-tetrone
CID 147748464
3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;4,10-dioxatricyclo[6.4.0.02,6]dodecane-3,5,9,11-tetrone;4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone;4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)methyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;3-methyl-3-(3-methyl-2,5-dioxooxolan-3-yl)oxolane-2,5-dione;1,2,6,7-tetramethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
CID 157206338
(1R,2S,5R,6S)-10-oxatricyclo[4.3.2.12,5]dodecan-11-one
CID 10352283

Frequently Asked Questions

What is the IUPAC name of 4-(3-oxo-1a,3a,4,5,6,7,7a,7b-octahydrooxireno[2,3-c]isochromen-6-yl)-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione?
The IUPAC name of 4-(3-oxo-1a,3a,4,5,6,7,7a,7b-octahydrooxireno[2,3-c]isochromen-6-yl)-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione (CID 163876864) is 4-(3-oxo-1a,3a,4,5,6,7,7a,7b-octahydrooxireno[2,3-c]isochromen-6-yl)-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione.
What is the SMILES notation for 4-(3-oxo-1a,3a,4,5,6,7,7a,7b-octahydrooxireno[2,3-c]isochromen-6-yl)-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione?
The canonical SMILES for 4-(3-oxo-1a,3a,4,5,6,7,7a,7b-octahydrooxireno[2,3-c]isochromen-6-yl)-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione is O=C1OC2OC2C2CC(C3CCCC4C(=O)OC(=O)C43)CCC12.
What is the InChIKey of 4-(3-oxo-1a,3a,4,5,6,7,7a,7b-octahydrooxireno[2,3-c]isochromen-6-yl)-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione?
The InChIKey is PPQDTRZDYRVJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O6/c18-14-9-5-4-7(6-11(9)13-17(21-13)23-14)8-2-1-3-10-12(8)16(20)22-15(10)19/h7-13,17H,1-6H2.
What are the key properties of 4-(3-oxo-1a,3a,4,5,6,7,7a,7b-octahydrooxireno[2,3-c]isochromen-6-yl)-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione?
4-(3-oxo-1a,3a,4,5,6,7,7a,7b-octahydrooxireno[2,3-c]isochromen-6-yl)-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione has a molecular weight of 320.34 g/mol, XLogP of 1.42, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxo-1a,3a,4,5,6,7,7a,7b-octahydrooxireno[2,3-c]isochromen-6-yl)-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 163876864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).