5-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[[3-methoxy-4,5-di(propan-2-yloxy)phenyl]methyl]furan-2-one;3-methoxy-4,5-di(propan-2-yloxy)benzaldehyde

C45H50N2O12S — CID 157412700

IUPAC5-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[[3-methoxy-4,5-di(propan-2-yloxy)phenyl]methyl]furan-2-one;3-methoxy-4,5-di(propan-2-yloxy)benzaldehyde
SMILESCOc1cc(C=O)cc(OC(C)C)c1OC(C)C.COc1cc(CC2=C(c3ccc4nsnc4c3)C(=O)OC2(O)c2ccc3c(c2)OCO3)cc(OC(C)C)c1OC(C)C
InChIInChI=1S/C31H30N2O8S.C14H20O4/c1-16(2)39-27-12-18(11-26(36-5)29(27)40-17(3)4)10-21-28(19-6-8-22-23(13-19)33-42-32-22)30(34)41-31(21,35)20-7-9-24-25(14-20)38-15-37-24;1-9(2)17-13-7-11(8-15)6-12(16-5)14(13)18-10(3)4/h6-9,11-14,16-17,35H,10,15H2,1-5H3;6-10H,1-5H3
InChIKeyBOLWJAXJPFTYDN-UHFFFAOYSA-N
MW842.96 g/mol
LogP8.48
Rot. Bonds15

About 5-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[[3-methoxy-4,5-di(propan-2-yloxy)phenyl]methyl]furan-2-one;3-methoxy-4,5-di(propan-2-yloxy)benzaldehyde

5-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[[3-methoxy-4,5-di(propan-2-yloxy)phenyl]methyl]furan-2-one;3-methoxy-4,5-di(propan-2-yloxy)benzaldehyde (PubChem CID 157412700) has the molecular formula C45H50N2O12S and a molecular weight of 842.96 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[[3-methoxy-4,5-di(propan-2-yloxy)phenyl]methyl]furan-2-one;3-methoxy-4,5-di(propan-2-yloxy)benzaldehyde.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[[3-methoxy-4,5-di(propan-2-yloxy)phenyl]methyl]furan-2-one;3-methoxy-4,5-di(propan-2-yloxy)benzaldehyde
PubChem CID157412700
Molecular FormulaC45H50N2O12S
Molecular Weight842.96 g/mol
Exact Mass842.31
IUPAC Name5-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[[3-methoxy-4,5-di(propan-2-yloxy)phenyl]methyl]furan-2-one;3-methoxy-4,5-di(propan-2-yloxy)benzaldehyde
SMILESCOc1cc(C=O)cc(OC(C)C)c1OC(C)C.COc1cc(CC2=C(c3ccc4nsnc4c3)C(=O)OC2(O)c2ccc3c(c2)OCO3)cc(OC(C)C)c1OC(C)C
InChIInChI=1S/C31H30N2O8S.C14H20O4/c1-16(2)39-27-12-18(11-26(36-5)29(27)40-17(3)4)10-21-28(19-6-8-22-23(13-19)33-42-32-22)30(34)41-31(21,35)20-7-9-24-25(14-20)38-15-37-24;1-9(2)17-13-7-11(8-15)6-12(16-5)14(13)18-10(3)4/h6-9,11-14,16-17,35H,10,15H2,1-5H3;6-10H,1-5H3
InChIKeyBOLWJAXJPFTYDN-UHFFFAOYSA-N
XLogP8.48
TPSA163.22 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500842.96
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 5-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[[3-methoxy-4,5-di(propan-2-yloxy)phenyl]methyl]furan-2-one;3-methoxy-4,5-di(propan-2-yloxy)benzaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[[3-methoxy-4,5-di(propan-2-yloxy)phenyl]methyl]furan-2-one;3-methoxy-4,5-di(propan-2-yloxy)benzaldehyde?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[[3-methoxy-4,5-di(propan-2-yloxy)phenyl]methyl]furan-2-one;3-methoxy-4,5-di(propan-2-yloxy)benzaldehyde (CID 157412700) is 5-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[[3-methoxy-4,5-di(propan-2-yloxy)phenyl]methyl]furan-2-one;3-methoxy-4,5-di(propan-2-yloxy)benzaldehyde.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[[3-methoxy-4,5-di(propan-2-yloxy)phenyl]methyl]furan-2-one;3-methoxy-4,5-di(propan-2-yloxy)benzaldehyde?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[[3-methoxy-4,5-di(propan-2-yloxy)phenyl]methyl]furan-2-one;3-methoxy-4,5-di(propan-2-yloxy)benzaldehyde is COc1cc(C=O)cc(OC(C)C)c1OC(C)C.COc1cc(CC2=C(c3ccc4nsnc4c3)C(=O)OC2(O)c2ccc3c(c2)OCO3)cc(OC(C)C)c1OC(C)C.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[[3-methoxy-4,5-di(propan-2-yloxy)phenyl]methyl]furan-2-one;3-methoxy-4,5-di(propan-2-yloxy)benzaldehyde?
The InChIKey is BOLWJAXJPFTYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O8S.C14H20O4/c1-16(2)39-27-12-18(11-26(36-5)29(27)40-17(3)4)10-21-28(19-6-8-22-23(13-19)33-42-32-22)30(34)41-31(21,35)20-7-9-24-25(14-20)38-15-37-24;1-9(2)17-13-7-11(8-15)6-12(16-5)14(13)18-10(3)4/h6-9,11-14,16-17,35H,10,15H2,1-5H3;6-10H,1-5H3.
What are the key properties of 5-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[[3-methoxy-4,5-di(propan-2-yloxy)phenyl]methyl]furan-2-one;3-methoxy-4,5-di(propan-2-yloxy)benzaldehyde?
5-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[[3-methoxy-4,5-di(propan-2-yloxy)phenyl]methyl]furan-2-one;3-methoxy-4,5-di(propan-2-yloxy)benzaldehyde has a molecular weight of 842.96 g/mol, XLogP of 8.48, 15 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[[3-methoxy-4,5-di(propan-2-yloxy)phenyl]methyl]furan-2-one;3-methoxy-4,5-di(propan-2-yloxy)benzaldehyde is sourced from PubChem (CID 157412700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).