3-[[(5S,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]propyl-dimethylsulfanium;4-methylbenzenesulfonate

C33H38O11S2 — CID 11765082

IUPAC3-[[(5S,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]propyl-dimethylsulfanium;4-methylbenzenesulfonate
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](OCCC[S+](C)C)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1O.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C26H30O8S.C7H8O3S/c1-29-20-8-14(9-21(30-2)24(20)27)22-15-10-18-19(34-13-33-18)11-16(15)25(31-6-5-7-35(3)4)17-12-32-26(28)23(17)22;1-6-2-4-7(5-3-6)11(8,9)10/h8-11,17,22-23,25H,5-7,12-13H2,1-4H3;2-5H,1H3,(H,8,9,10)/t17?,22-,23+,25-;/m1./s1
InChIKeyXNIVAZRCVDHGID-IRGHPYPQSA-N
MW674.79 g/mol
LogP4.30
Rot. Bonds9

About 3-[[(5S,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]propyl-dimethylsulfanium;4-methylbenzenesulfonate

3-[[(5S,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]propyl-dimethylsulfanium;4-methylbenzenesulfonate (PubChem CID 11765082) has the molecular formula C33H38O11S2 and a molecular weight of 674.79 g/mol. Its IUPAC name is 3-[[(5S,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]propyl-dimethylsulfanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-[[(5S,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]propyl-dimethylsulfanium;4-methylbenzenesulfonate
PubChem CID11765082
Molecular FormulaC33H38O11S2
Molecular Weight674.79 g/mol
Exact Mass674.19
IUPAC Name3-[[(5S,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]propyl-dimethylsulfanium;4-methylbenzenesulfonate
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](OCCC[S+](C)C)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1O.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C26H30O8S.C7H8O3S/c1-29-20-8-14(9-21(30-2)24(20)27)22-15-10-18-19(34-13-33-18)11-16(15)25(31-6-5-7-35(3)4)17-12-32-26(28)23(17)22;1-6-2-4-7(5-3-6)11(8,9)10/h8-11,17,22-23,25H,5-7,12-13H2,1-4H3;2-5H,1H3,(H,8,9,10)/t17?,22-,23+,25-;/m1./s1
InChIKeyXNIVAZRCVDHGID-IRGHPYPQSA-N
XLogP4.30
TPSA149.88 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.79
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(5S,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]propyl-dimethylsulfanium;4-methylbenzenesulfonate?
The IUPAC name of 3-[[(5S,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]propyl-dimethylsulfanium;4-methylbenzenesulfonate (CID 11765082) is 3-[[(5S,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]propyl-dimethylsulfanium;4-methylbenzenesulfonate.
What is the SMILES notation for 3-[[(5S,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]propyl-dimethylsulfanium;4-methylbenzenesulfonate?
The canonical SMILES for 3-[[(5S,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]propyl-dimethylsulfanium;4-methylbenzenesulfonate is COc1cc([C@@H]2c3cc4c(cc3[C@@H](OCCC[S+](C)C)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1O.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 3-[[(5S,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]propyl-dimethylsulfanium;4-methylbenzenesulfonate?
The InChIKey is XNIVAZRCVDHGID-IRGHPYPQSA-N. The full InChI is InChI=1S/C26H30O8S.C7H8O3S/c1-29-20-8-14(9-21(30-2)24(20)27)22-15-10-18-19(34-13-33-18)11-16(15)25(31-6-5-7-35(3)4)17-12-32-26(28)23(17)22;1-6-2-4-7(5-3-6)11(8,9)10/h8-11,17,22-23,25H,5-7,12-13H2,1-4H3;2-5H,1H3,(H,8,9,10)/t17?,22-,23+,25-;/m1./s1.
What are the key properties of 3-[[(5S,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]propyl-dimethylsulfanium;4-methylbenzenesulfonate?
3-[[(5S,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]propyl-dimethylsulfanium;4-methylbenzenesulfonate has a molecular weight of 674.79 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5S,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]propyl-dimethylsulfanium;4-methylbenzenesulfonate is sourced from PubChem (CID 11765082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).