3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;methane;1,2,6,7-tetramethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone

C23H24O12 — CID 162206832

IUPAC3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;methane;1,2,6,7-tetramethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
SMILESC.CC12C(=O)OC(=O)C1(C)C1(C)C(=O)OC(=O)C21C.O=C1OC(=O)C2CC3C(=O)OC(=O)C3CC12
InChIInChI=1S/C12H12O6.C10H8O6.CH4/c1-9-5(13)17-6(14)10(9,2)12(4)8(16)18-7(15)11(9,12)3;11-7-3-1-4-6(10(14)16-8(4)12)2-5(3)9(13)15-7;/h1-4H3;3-6H,1-2H2;1H4
InChIKeyZSHNODSMZKDUDH-UHFFFAOYSA-N
MW492.43 g/mol
LogP0.24
Rot. Bonds

About 3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;methane;1,2,6,7-tetramethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone

3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;methane;1,2,6,7-tetramethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone (PubChem CID 162206832) has the molecular formula C23H24O12 and a molecular weight of 492.43 g/mol. Its IUPAC name is 3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;methane;1,2,6,7-tetramethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone.

Molecular Properties

Compound Name3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;methane;1,2,6,7-tetramethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
PubChem CID162206832
Molecular FormulaC23H24O12
Molecular Weight492.43 g/mol
Exact Mass492.13
IUPAC Name3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;methane;1,2,6,7-tetramethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
SMILESC.CC12C(=O)OC(=O)C1(C)C1(C)C(=O)OC(=O)C21C.O=C1OC(=O)C2CC3C(=O)OC(=O)C3CC12
InChIInChI=1S/C12H12O6.C10H8O6.CH4/c1-9-5(13)17-6(14)10(9,2)12(4)8(16)18-7(15)11(9,12)3;11-7-3-1-4-6(10(14)16-8(4)12)2-5(3)9(13)15-7;/h1-4H3;3-6H,1-2H2;1H4
InChIKeyZSHNODSMZKDUDH-UHFFFAOYSA-N
XLogP0.24
TPSA173.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.43
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;methane;1,2,6,7-tetramethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone with MolForge

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Related Compounds

(3aR,4aR,7aR,8aR)-3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone
CID 98043102
3a,4,4a,7a,8,8a-hexahydrocyclopenta[f][2]benzofuran-1,3,5,7-tetrone
CID 18716512
(1R,2S,6R,8R)-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone
CID 98051691
5-methylidene-3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,7-trione
CID 90181079
5,11-dioxatetracyclo[7.3.1.13,7.02,8]tetradecane-4,6,10,12-tetrone;4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
CID 157351568
(3aS,5R,6S,7aS)-5,6-dibromo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
CID 98044487
3a,4,4a,8a,9,9a-hexahydrofuro[3,4-g]isochromene-1,3,5,8-tetrone
CID 146954781
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
7,7-dimethyl-4,7a-dihydro-3aH-2-benzofuran-1,3-dione
CID 87977760
5,11-dioxatetracyclo[7.3.1.13,7.02,8]tetradecane-4,6,10,12-tetrone;methane;4-oxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
CID 158257387
(1R,4R,8S,11S)-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadecane-5,7,12,14-tetrone
CID 139050845
(3aR,7aR)-5,6-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 98042897

Frequently Asked Questions

What is the IUPAC name of 3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;methane;1,2,6,7-tetramethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone?
The IUPAC name of 3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;methane;1,2,6,7-tetramethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone (CID 162206832) is 3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;methane;1,2,6,7-tetramethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone.
What is the SMILES notation for 3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;methane;1,2,6,7-tetramethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone?
The canonical SMILES for 3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;methane;1,2,6,7-tetramethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone is C.CC12C(=O)OC(=O)C1(C)C1(C)C(=O)OC(=O)C21C.O=C1OC(=O)C2CC3C(=O)OC(=O)C3CC12.
What is the InChIKey of 3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;methane;1,2,6,7-tetramethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone?
The InChIKey is ZSHNODSMZKDUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O6.C10H8O6.CH4/c1-9-5(13)17-6(14)10(9,2)12(4)8(16)18-7(15)11(9,12)3;11-7-3-1-4-6(10(14)16-8(4)12)2-5(3)9(13)15-7;/h1-4H3;3-6H,1-2H2;1H4.
What are the key properties of 3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;methane;1,2,6,7-tetramethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone?
3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;methane;1,2,6,7-tetramethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone has a molecular weight of 492.43 g/mol, XLogP of 0.24, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;methane;1,2,6,7-tetramethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone is sourced from PubChem (CID 162206832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).