(5S,5aS,8aR,9R)-5-(dimethylsulfamoylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxole

C23H26N2O9S — CID 11752503

IUPAC(5S,5aS,8aR,9R)-5-(dimethylsulfamoylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxole
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](NS(=O)(=O)N(C)C)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIInChI=1S/C23H26N2O9S/c1-25(2)35(28,29)24-21-13-8-16-15(33-10-34-16)7-12(13)19(20-14(21)9-32-23(20)27)11-5-17(30-3)22(26)18(6-11)31-4/h5-8,14,19-21,24,26H,9-10H2,1-4H3/t14-,19+,20-,21+/m0/s1
InChIKeyKIEZNTAZCATJGI-MYDCNYLUSA-N
MW506.53 g/mol
LogP1.51
Rot. Bonds6

About (5S,5aS,8aR,9R)-5-(dimethylsulfamoylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxole

(5S,5aS,8aR,9R)-5-(dimethylsulfamoylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxole (PubChem CID 11752503) has the molecular formula C23H26N2O9S and a molecular weight of 506.53 g/mol. Its IUPAC name is (5S,5aS,8aR,9R)-5-(dimethylsulfamoylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxole.

Molecular Properties

Compound Name(5S,5aS,8aR,9R)-5-(dimethylsulfamoylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxole
PubChem CID11752503
Molecular FormulaC23H26N2O9S
Molecular Weight506.53 g/mol
Exact Mass506.14
IUPAC Name(5S,5aS,8aR,9R)-5-(dimethylsulfamoylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxole
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](NS(=O)(=O)N(C)C)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIInChI=1S/C23H26N2O9S/c1-25(2)35(28,29)24-21-13-8-16-15(33-10-34-16)7-12(13)19(20-14(21)9-32-23(20)27)11-5-17(30-3)22(26)18(6-11)31-4/h5-8,14,19-21,24,26H,9-10H2,1-4H3/t14-,19+,20-,21+/m0/s1
InChIKeyKIEZNTAZCATJGI-MYDCNYLUSA-N
XLogP1.51
TPSA132.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.53
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (5S,5aS,8aR,9R)-5-(dimethylsulfamoylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,5aS,8aR,9R)-5-(dimethylsulfamoylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxole?
The IUPAC name of (5S,5aS,8aR,9R)-5-(dimethylsulfamoylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxole (CID 11752503) is (5S,5aS,8aR,9R)-5-(dimethylsulfamoylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxole.
What is the SMILES notation for (5S,5aS,8aR,9R)-5-(dimethylsulfamoylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxole?
The canonical SMILES for (5S,5aS,8aR,9R)-5-(dimethylsulfamoylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxole is COc1cc([C@@H]2c3cc4c(cc3[C@@H](NS(=O)(=O)N(C)C)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O.
What is the InChIKey of (5S,5aS,8aR,9R)-5-(dimethylsulfamoylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxole?
The InChIKey is KIEZNTAZCATJGI-MYDCNYLUSA-N. The full InChI is InChI=1S/C23H26N2O9S/c1-25(2)35(28,29)24-21-13-8-16-15(33-10-34-16)7-12(13)19(20-14(21)9-32-23(20)27)11-5-17(30-3)22(26)18(6-11)31-4/h5-8,14,19-21,24,26H,9-10H2,1-4H3/t14-,19+,20-,21+/m0/s1.
What are the key properties of (5S,5aS,8aR,9R)-5-(dimethylsulfamoylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxole?
(5S,5aS,8aR,9R)-5-(dimethylsulfamoylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxole has a molecular weight of 506.53 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,5aS,8aR,9R)-5-(dimethylsulfamoylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxole is sourced from PubChem (CID 11752503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).