[(4S,5S)-4-[[(2R,3S,4S)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]thiolan-1-ium-1-yl]methyl]-2-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-1,3-dioxan-5-yl] sulfate

C39H48O16S2 — CID 140834550

IUPAC[(4S,5S)-4-[[(2R,3S,4S)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]thiolan-1-ium-1-yl]methyl]-2-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-1,3-dioxan-5-yl] sulfate
SMILESCOC(=O)C(C(=O)OC)C1OC[C@H](OS(=O)(=O)[O-])[C@@H](C[S+]2C[C@@H](OCc3ccc(OC)cc3)[C@H](OCc3ccc(OC)cc3)[C@H]2COCc2ccc(OC)cc2)O1
InChIInChI=1S/C39H48O16S2/c1-45-28-12-6-25(7-13-28)18-50-22-34-36(52-20-27-10-16-30(47-3)17-11-27)33(51-19-26-8-14-29(46-2)15-9-26)24-56(34)23-32-31(55-57(42,43)44)21-53-39(54-32)35(37(40)48-4)38(41)49-5/h6-17,31-36,39H,18-24H2,1-5H3/t31-,32+,33+,34+,36-,39?,56?/m0/s1
InChIKeySPWVNYAESXVIGS-YCEHGXFASA-N
MW836.93 g/mol
LogP2.95
Rot. Bonds20

About [(4S,5S)-4-[[(2R,3S,4S)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]thiolan-1-ium-1-yl]methyl]-2-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-1,3-dioxan-5-yl] sulfate

[(4S,5S)-4-[[(2R,3S,4S)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]thiolan-1-ium-1-yl]methyl]-2-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-1,3-dioxan-5-yl] sulfate (PubChem CID 140834550) has the molecular formula C39H48O16S2 and a molecular weight of 836.93 g/mol. Its IUPAC name is [(4S,5S)-4-[[(2R,3S,4S)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]thiolan-1-ium-1-yl]methyl]-2-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-1,3-dioxan-5-yl] sulfate.

Molecular Properties

Compound Name[(4S,5S)-4-[[(2R,3S,4S)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]thiolan-1-ium-1-yl]methyl]-2-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-1,3-dioxan-5-yl] sulfate
PubChem CID140834550
Molecular FormulaC39H48O16S2
Molecular Weight836.93 g/mol
Exact Mass836.24
IUPAC Name[(4S,5S)-4-[[(2R,3S,4S)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]thiolan-1-ium-1-yl]methyl]-2-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-1,3-dioxan-5-yl] sulfate
SMILESCOC(=O)C(C(=O)OC)C1OC[C@H](OS(=O)(=O)[O-])[C@@H](C[S+]2C[C@@H](OCc3ccc(OC)cc3)[C@H](OCc3ccc(OC)cc3)[C@H]2COCc2ccc(OC)cc2)O1
InChIInChI=1S/C39H48O16S2/c1-45-28-12-6-25(7-13-28)18-50-22-34-36(52-20-27-10-16-30(47-3)17-11-27)33(51-19-26-8-14-29(46-2)15-9-26)24-56(34)23-32-31(55-57(42,43)44)21-53-39(54-32)35(37(40)48-4)38(41)49-5/h6-17,31-36,39H,18-24H2,1-5H3/t31-,32+,33+,34+,36-,39?,56?/m0/s1
InChIKeySPWVNYAESXVIGS-YCEHGXFASA-N
XLogP2.95
TPSA192.87 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.93
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze [(4S,5S)-4-[[(2R,3S,4S)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]thiolan-1-ium-1-yl]methyl]-2-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-1,3-dioxan-5-yl] sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-4-[[(2R,3S,4S)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]thiolan-1-ium-1-yl]methyl]-2-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-1,3-dioxan-5-yl] sulfate?
The IUPAC name of [(4S,5S)-4-[[(2R,3S,4S)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]thiolan-1-ium-1-yl]methyl]-2-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-1,3-dioxan-5-yl] sulfate (CID 140834550) is [(4S,5S)-4-[[(2R,3S,4S)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]thiolan-1-ium-1-yl]methyl]-2-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-1,3-dioxan-5-yl] sulfate.
What is the SMILES notation for [(4S,5S)-4-[[(2R,3S,4S)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]thiolan-1-ium-1-yl]methyl]-2-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-1,3-dioxan-5-yl] sulfate?
The canonical SMILES for [(4S,5S)-4-[[(2R,3S,4S)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]thiolan-1-ium-1-yl]methyl]-2-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-1,3-dioxan-5-yl] sulfate is COC(=O)C(C(=O)OC)C1OC[C@H](OS(=O)(=O)[O-])[C@@H](C[S+]2C[C@@H](OCc3ccc(OC)cc3)[C@H](OCc3ccc(OC)cc3)[C@H]2COCc2ccc(OC)cc2)O1.
What is the InChIKey of [(4S,5S)-4-[[(2R,3S,4S)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]thiolan-1-ium-1-yl]methyl]-2-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-1,3-dioxan-5-yl] sulfate?
The InChIKey is SPWVNYAESXVIGS-YCEHGXFASA-N. The full InChI is InChI=1S/C39H48O16S2/c1-45-28-12-6-25(7-13-28)18-50-22-34-36(52-20-27-10-16-30(47-3)17-11-27)33(51-19-26-8-14-29(46-2)15-9-26)24-56(34)23-32-31(55-57(42,43)44)21-53-39(54-32)35(37(40)48-4)38(41)49-5/h6-17,31-36,39H,18-24H2,1-5H3/t31-,32+,33+,34+,36-,39?,56?/m0/s1.
What are the key properties of [(4S,5S)-4-[[(2R,3S,4S)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]thiolan-1-ium-1-yl]methyl]-2-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-1,3-dioxan-5-yl] sulfate?
[(4S,5S)-4-[[(2R,3S,4S)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]thiolan-1-ium-1-yl]methyl]-2-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-1,3-dioxan-5-yl] sulfate has a molecular weight of 836.93 g/mol, XLogP of 2.95, 20 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-4-[[(2R,3S,4S)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]thiolan-1-ium-1-yl]methyl]-2-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-1,3-dioxan-5-yl] sulfate is sourced from PubChem (CID 140834550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).