[(4S,5R,6R)-4-[[(2R,3R,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]cyclopentyl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate

C46H56O14S — CID 89423372

IUPAC[(4S,5R,6R)-4-[[(2R,3R,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]cyclopentyl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate
SMILESCOc1ccc(COC[C@H]2C(C[C@@H]3OC(c4ccccc4)O[C@H]([C@H]4COC(C)(C)O4)[C@@H]3OS(=O)(=O)O)C[C@@H](OCc3ccc(OC)cc3)[C@@H]2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C46H56O14S/c1-46(2)56-29-41(59-46)43-44(60-61(47,48)49)40(57-45(58-43)33-9-7-6-8-10-33)24-34-23-39(54-26-31-13-19-36(51-4)20-14-31)42(55-27-32-15-21-37(52-5)22-16-32)38(34)28-53-25-30-11-17-35(50-3)18-12-30/h6-22,34,38-45H,23-29H2,1-5H3,(H,47,48,49)/t34?,38-,39+,40-,41+,42+,43+,44+,45?/m0/s1
InChIKeyDAEXWUGANHOLJN-CPLTVCNSSA-N
MW865.01 g/mol
LogP7.25
Rot. Bonds19

About [(4S,5R,6R)-4-[[(2R,3R,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]cyclopentyl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate

[(4S,5R,6R)-4-[[(2R,3R,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]cyclopentyl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate (PubChem CID 89423372) has the molecular formula C46H56O14S and a molecular weight of 865.01 g/mol. Its IUPAC name is [(4S,5R,6R)-4-[[(2R,3R,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]cyclopentyl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(4S,5R,6R)-4-[[(2R,3R,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]cyclopentyl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate
PubChem CID89423372
Molecular FormulaC46H56O14S
Molecular Weight865.01 g/mol
Exact Mass864.34
IUPAC Name[(4S,5R,6R)-4-[[(2R,3R,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]cyclopentyl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate
SMILESCOc1ccc(COC[C@H]2C(C[C@@H]3OC(c4ccccc4)O[C@H]([C@H]4COC(C)(C)O4)[C@@H]3OS(=O)(=O)O)C[C@@H](OCc3ccc(OC)cc3)[C@@H]2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C46H56O14S/c1-46(2)56-29-41(59-46)43-44(60-61(47,48)49)40(57-45(58-43)33-9-7-6-8-10-33)24-34-23-39(54-26-31-13-19-36(51-4)20-14-31)42(55-27-32-15-21-37(52-5)22-16-32)38(34)28-53-25-30-11-17-35(50-3)18-12-30/h6-22,34,38-45H,23-29H2,1-5H3,(H,47,48,49)/t34?,38-,39+,40-,41+,42+,43+,44+,45?/m0/s1
InChIKeyDAEXWUGANHOLJN-CPLTVCNSSA-N
XLogP7.25
TPSA155.90 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.01
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(4S,5R,6R)-4-[[(2R,3R,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]cyclopentyl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate with MolForge

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Related Compounds

[(4R,5S,6R)-4-[[(2R,3S,4S)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]selenolan-1-ium-1-yl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate
CID 11629375
[(4S,5R,6R)-4-[[(2R,3R,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]pyrrolidin-1-ium-1-yl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] sulfate
CID 58747711
[(4R,5S,6R)-4-[[(3aR,4S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-5-ium-5-yl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate
CID 102251321
(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 12883136
(1S,2S,3R,5R)-3-[(4-methoxyphenyl)methoxy]-2-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane
CID 88524591
[(4R,5R,6R,7R)-7-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-[[(2S,3R,4R)-2,3-diethyl-4-[(4-methoxyphenyl)methoxy]cyclopentyl]methyl]-6-phenylmethoxy-1,3-dioxepan-5-yl] hydrogen sulfate
CID 88880681
(4R,5R)-2-(4-methoxyphenyl)-4-[2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-1,3-dioxan-5-ol
CID 73054112
(2S,4aR,6S,7R,8R,8aS)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-6-[(2R,3R,4S,5R,6S)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 11104953
(4S,5R,6S)-4-[[(3aS,4S,5S,6aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]methyl]-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-olate;sulfur trioxide
CID 90837265
5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 73096039
[(3R,4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxolan-3-yl] 2,2-dimethylpropanoate
CID 10865742
(4R,5R)-2-(4-methoxyphenyl)-5-phenylmethoxy-4-[2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-1,3-dioxane
CID 73054113

Frequently Asked Questions

What is the IUPAC name of [(4S,5R,6R)-4-[[(2R,3R,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]cyclopentyl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate?
The IUPAC name of [(4S,5R,6R)-4-[[(2R,3R,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]cyclopentyl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate (CID 89423372) is [(4S,5R,6R)-4-[[(2R,3R,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]cyclopentyl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate.
What is the SMILES notation for [(4S,5R,6R)-4-[[(2R,3R,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]cyclopentyl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate?
The canonical SMILES for [(4S,5R,6R)-4-[[(2R,3R,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]cyclopentyl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate is COc1ccc(COC[C@H]2C(C[C@@H]3OC(c4ccccc4)O[C@H]([C@H]4COC(C)(C)O4)[C@@H]3OS(=O)(=O)O)C[C@@H](OCc3ccc(OC)cc3)[C@@H]2OCc2ccc(OC)cc2)cc1.
What is the InChIKey of [(4S,5R,6R)-4-[[(2R,3R,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]cyclopentyl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate?
The InChIKey is DAEXWUGANHOLJN-CPLTVCNSSA-N. The full InChI is InChI=1S/C46H56O14S/c1-46(2)56-29-41(59-46)43-44(60-61(47,48)49)40(57-45(58-43)33-9-7-6-8-10-33)24-34-23-39(54-26-31-13-19-36(51-4)20-14-31)42(55-27-32-15-21-37(52-5)22-16-32)38(34)28-53-25-30-11-17-35(50-3)18-12-30/h6-22,34,38-45H,23-29H2,1-5H3,(H,47,48,49)/t34?,38-,39+,40-,41+,42+,43+,44+,45?/m0/s1.
What are the key properties of [(4S,5R,6R)-4-[[(2R,3R,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]cyclopentyl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate?
[(4S,5R,6R)-4-[[(2R,3R,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]cyclopentyl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate has a molecular weight of 865.01 g/mol, XLogP of 7.25, 19 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R,6R)-4-[[(2R,3R,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]cyclopentyl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate is sourced from PubChem (CID 89423372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).