4,6-dihydrothieno[3,4-c]furan-1,3-dione;2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione;bis(8,13-dioxa-11-thiatetracyclo[4.3.3.12,5.01,6]tridec-3-ene-7,9-dione);furan;methane;sulfane

C42H46O16S4 — CID 159648237

IUPAC4,6-dihydrothieno[3,4-c]furan-1,3-dione;2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione;bis(8,13-dioxa-11-thiatetracyclo[4.3.3.12,5.01,6]tridec-3-ene-7,9-dione);furan;methane;sulfane
SMILESC.C.CC12C(=O)OC(=O)C1(C)C1CCC2O1.O=C1OC(=O)C23CSCC12C1C=CC3O1.O=C1OC(=O)C23CSCC12C1C=CC3O1.O=C1OC(=O)C2=C1CSC2.S.c1ccoc1
InChIInChI=1S/2C10H8O4S.C10H12O4.C6H4O3S.C4H4O.2CH4.H2S/c2*11-7-9-3-15-4-10(9,8(12)14-7)6-2-1-5(9)13-6;1-9-5-3-4-6(13-5)10(9,2)8(12)14-7(9)11;7-5-3-1-10-2-4(3)6(8)9-5;1-2-4-5-3-1;;;/h2*1-2,5-6H,3-4H2;5-6H,3-4H2,1-2H3;1-2H2;1-4H;2*1H4;1H2
InChIKeyMRFNMLDMOLSLHX-UHFFFAOYSA-N
MW935.08 g/mol
LogP3.67
Rot. Bonds

About 4,6-dihydrothieno[3,4-c]furan-1,3-dione;2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione;bis(8,13-dioxa-11-thiatetracyclo[4.3.3.12,5.01,6]tridec-3-ene-7,9-dione);furan;methane;sulfane

4,6-dihydrothieno[3,4-c]furan-1,3-dione;2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione;bis(8,13-dioxa-11-thiatetracyclo[4.3.3.12,5.01,6]tridec-3-ene-7,9-dione);furan;methane;sulfane (PubChem CID 159648237) has the molecular formula C42H46O16S4 and a molecular weight of 935.08 g/mol. Its IUPAC name is 4,6-dihydrothieno[3,4-c]furan-1,3-dione;2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione;bis(8,13-dioxa-11-thiatetracyclo[4.3.3.12,5.01,6]tridec-3-ene-7,9-dione);furan;methane;sulfane.

Molecular Properties

Compound Name4,6-dihydrothieno[3,4-c]furan-1,3-dione;2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione;bis(8,13-dioxa-11-thiatetracyclo[4.3.3.12,5.01,6]tridec-3-ene-7,9-dione);furan;methane;sulfane
PubChem CID159648237
Molecular FormulaC42H46O16S4
Molecular Weight935.08 g/mol
Exact Mass934.17
IUPAC Name4,6-dihydrothieno[3,4-c]furan-1,3-dione;2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione;bis(8,13-dioxa-11-thiatetracyclo[4.3.3.12,5.01,6]tridec-3-ene-7,9-dione);furan;methane;sulfane
SMILESC.C.CC12C(=O)OC(=O)C1(C)C1CCC2O1.O=C1OC(=O)C23CSCC12C1C=CC3O1.O=C1OC(=O)C23CSCC12C1C=CC3O1.O=C1OC(=O)C2=C1CSC2.S.c1ccoc1
InChIInChI=1S/2C10H8O4S.C10H12O4.C6H4O3S.C4H4O.2CH4.H2S/c2*11-7-9-3-15-4-10(9,8(12)14-7)6-2-1-5(9)13-6;1-9-5-3-4-6(13-5)10(9,2)8(12)14-7(9)11;7-5-3-1-10-2-4(3)6(8)9-5;1-2-4-5-3-1;;;/h2*1-2,5-6H,3-4H2;5-6H,3-4H2,1-2H3;1-2H2;1-4H;2*1H4;1H2
InChIKeyMRFNMLDMOLSLHX-UHFFFAOYSA-N
XLogP3.67
TPSA214.31 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.08
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 4,6-dihydrothieno[3,4-c]furan-1,3-dione;2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione;bis(8,13-dioxa-11-thiatetracyclo[4.3.3.12,5.01,6]tridec-3-ene-7,9-dione);furan;methane;sulfane with MolForge

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Related Compounds

8,13-dioxa-11-thiatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione;8,13-dioxa-11-thiatetracyclo[4.3.3.12,5.01,6]tridec-3-ene-7,9-dione
CID 159702936
(1R,2S,6R,7S)-2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione;2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 86676020
11-oxido-8,13-dioxa-11-azatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione
CID 163840762
(3aS,4S,7S,7aR)-2,3a,7a-trimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 57329903
(1R,2S,6R,7S)-2,6-dimethyl-5-pyridin-4-ylimino-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one
CID 71480893
(1S,2R,6S,7R)-2,6-dimethyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 91586790
2-methoxy-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 121264047
(3aR,4S,7R,7aS)-2-(4-hydroxyphenyl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 11243162
(3aR,4S,7R,7aS)-2-(2,2-dimethylpropyl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 71050498
2,5,5,6-tetramethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 159846951
(3aS,4R,7S,7aR)-2-[3-[(3aS,4R,7S,7aR)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]propyl]-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 102145861
(1R,2R,6R,7S)-2-methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 97046965

Frequently Asked Questions

What is the IUPAC name of 4,6-dihydrothieno[3,4-c]furan-1,3-dione;2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione;bis(8,13-dioxa-11-thiatetracyclo[4.3.3.12,5.01,6]tridec-3-ene-7,9-dione);furan;methane;sulfane?
The IUPAC name of 4,6-dihydrothieno[3,4-c]furan-1,3-dione;2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione;bis(8,13-dioxa-11-thiatetracyclo[4.3.3.12,5.01,6]tridec-3-ene-7,9-dione);furan;methane;sulfane (CID 159648237) is 4,6-dihydrothieno[3,4-c]furan-1,3-dione;2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione;bis(8,13-dioxa-11-thiatetracyclo[4.3.3.12,5.01,6]tridec-3-ene-7,9-dione);furan;methane;sulfane.
What is the SMILES notation for 4,6-dihydrothieno[3,4-c]furan-1,3-dione;2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione;bis(8,13-dioxa-11-thiatetracyclo[4.3.3.12,5.01,6]tridec-3-ene-7,9-dione);furan;methane;sulfane?
The canonical SMILES for 4,6-dihydrothieno[3,4-c]furan-1,3-dione;2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione;bis(8,13-dioxa-11-thiatetracyclo[4.3.3.12,5.01,6]tridec-3-ene-7,9-dione);furan;methane;sulfane is C.C.CC12C(=O)OC(=O)C1(C)C1CCC2O1.O=C1OC(=O)C23CSCC12C1C=CC3O1.O=C1OC(=O)C23CSCC12C1C=CC3O1.O=C1OC(=O)C2=C1CSC2.S.c1ccoc1.
What is the InChIKey of 4,6-dihydrothieno[3,4-c]furan-1,3-dione;2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione;bis(8,13-dioxa-11-thiatetracyclo[4.3.3.12,5.01,6]tridec-3-ene-7,9-dione);furan;methane;sulfane?
The InChIKey is MRFNMLDMOLSLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H8O4S.C10H12O4.C6H4O3S.C4H4O.2CH4.H2S/c2*11-7-9-3-15-4-10(9,8(12)14-7)6-2-1-5(9)13-6;1-9-5-3-4-6(13-5)10(9,2)8(12)14-7(9)11;7-5-3-1-10-2-4(3)6(8)9-5;1-2-4-5-3-1;;;/h2*1-2,5-6H,3-4H2;5-6H,3-4H2,1-2H3;1-2H2;1-4H;2*1H4;1H2.
What are the key properties of 4,6-dihydrothieno[3,4-c]furan-1,3-dione;2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione;bis(8,13-dioxa-11-thiatetracyclo[4.3.3.12,5.01,6]tridec-3-ene-7,9-dione);furan;methane;sulfane?
4,6-dihydrothieno[3,4-c]furan-1,3-dione;2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione;bis(8,13-dioxa-11-thiatetracyclo[4.3.3.12,5.01,6]tridec-3-ene-7,9-dione);furan;methane;sulfane has a molecular weight of 935.08 g/mol, XLogP of 3.67, 0 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dihydrothieno[3,4-c]furan-1,3-dione;2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione;bis(8,13-dioxa-11-thiatetracyclo[4.3.3.12,5.01,6]tridec-3-ene-7,9-dione);furan;methane;sulfane is sourced from PubChem (CID 159648237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).