[(4S,5S,6R,7R)-7-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-6-phenylmethoxy-1,3-dioxepan-5-yl] sulfate

C34H42O12S2 — CID 140606039

IUPAC[(4S,5S,6R,7R)-7-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-6-phenylmethoxy-1,3-dioxepan-5-yl] sulfate
SMILESO=S(=O)([O-])O[C@H]1[C@H](OCc2ccccc2)[C@@H]([C@@H](COCc2ccccc2)OCc2ccccc2)OCO[C@@H]1C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C34H42O12S2/c35-16-30-31(37)27(36)21-47(30)22-29-33(46-48(38,39)40)34(43-19-26-14-8-3-9-15-26)32(45-23-44-29)28(42-18-25-12-6-2-7-13-25)20-41-17-24-10-4-1-5-11-24/h1-15,27-37H,16-23H2/t27-,28-,29-,30-,31+,32-,33-,34-,47?/m1/s1
InChIKeyCTTRTEAWXJITOC-PAKWGCGUSA-N
MW706.83 g/mol
LogP1.68
Rot. Bonds16

About [(4S,5S,6R,7R)-7-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-6-phenylmethoxy-1,3-dioxepan-5-yl] sulfate

[(4S,5S,6R,7R)-7-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-6-phenylmethoxy-1,3-dioxepan-5-yl] sulfate (PubChem CID 140606039) has the molecular formula C34H42O12S2 and a molecular weight of 706.83 g/mol. Its IUPAC name is [(4S,5S,6R,7R)-7-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-6-phenylmethoxy-1,3-dioxepan-5-yl] sulfate.

Molecular Properties

Compound Name[(4S,5S,6R,7R)-7-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-6-phenylmethoxy-1,3-dioxepan-5-yl] sulfate
PubChem CID140606039
Molecular FormulaC34H42O12S2
Molecular Weight706.83 g/mol
Exact Mass706.21
IUPAC Name[(4S,5S,6R,7R)-7-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-6-phenylmethoxy-1,3-dioxepan-5-yl] sulfate
SMILESO=S(=O)([O-])O[C@H]1[C@H](OCc2ccccc2)[C@@H]([C@@H](COCc2ccccc2)OCc2ccccc2)OCO[C@@H]1C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C34H42O12S2/c35-16-30-31(37)27(36)21-47(30)22-29-33(46-48(38,39)40)34(43-19-26-14-8-3-9-15-26)32(45-23-44-29)28(42-18-25-12-6-2-7-13-25)20-41-17-24-10-4-1-5-11-24/h1-15,27-37H,16-23H2/t27-,28-,29-,30-,31+,32-,33-,34-,47?/m1/s1
InChIKeyCTTRTEAWXJITOC-PAKWGCGUSA-N
XLogP1.68
TPSA173.27 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.83
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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,6R,7R)-7-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-6-phenylmethoxy-1,3-dioxepan-5-yl] sulfate with MolForge

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Related Compounds

[(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
(2S,3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2,4-bis(phenylmethoxy)oxolan-3-ol
CID 102374527
[(2S,3S,4R,5R,6R)-2-[[(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolan-1-ium-1-yl]methyl]-4,5,6-tris(phenylmethoxy)oxan-3-yl] sulfate
CID 11557030
[(2S,3S,4R,5R)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5,6-trihydroxyoxan-3-yl] sulfate
CID 11545622
(2R,3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methoxy-4-phenylmethoxyoxolan-3-ol
CID 15613132
[(4S)-4-[[(2S,3S,4S,5R)-3-methyl-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thian-1-ium-1-yl]methyl]-2-phenyl-1,3-dioxan-5-yl] sulfate
CID 58747698
(4R,5R,6R)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis(phenylmethoxy)oxan-2-one
CID 10896942
(3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-(1,1,2,2,2-pentadeuterioethoxy)-4-phenylmethoxyoxolan-3-ol
CID 169447574
[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R)-2-[(1S)-2-hydroxy-1-phenylmethoxyethyl]-4-phenylmethoxyoxolan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] hydrogen sulfate
CID 25208623
(2R)-2-[(2S,3R,4S)-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethanol
CID 25208781
[(4S,5S,7R)-7-[(1R)-1,2-bis(methoxymethoxy)ethyl]-4-[[(2R,3S,4S)-2-ethyl-4-[(4-methoxyphenyl)methoxy]-3-methylthiolan-1-ium-1-yl]methyl]-6-(methoxymethoxy)-2,2-dimethyl-1,3-dioxepan-5-yl] sulfate;[(4S,5S,7R)-7-[(1S)-1,2-bis(methoxymethoxy)ethyl]-4-[[(2R,3S,4S)-2-ethyl-4-[(4-methoxyphenyl)methoxy]-3-methylthiolan-1-ium-1-yl]methyl]-6-(methoxymethoxy)-2,2-dimethyl-1,3-dioxepan-5-yl] sulfate;[(2S,3S,4R,5R,6S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6,7-pentahydroxyheptan-3-yl] hydrogen sulfate;[(2S,3S,4R,5R,6R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6,7-pentahydroxyheptan-3-yl] sulfate;ethane
CID 159937648
[(3R,4R,5R)-5-[(1R)-2-hydroxy-1-phenylmethoxyethyl]-2-oxo-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate
CID 100914933

Frequently Asked Questions

What is the IUPAC name of [(4S,5S,6R,7R)-7-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-6-phenylmethoxy-1,3-dioxepan-5-yl] sulfate?
The IUPAC name of [(4S,5S,6R,7R)-7-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-6-phenylmethoxy-1,3-dioxepan-5-yl] sulfate (CID 140606039) is [(4S,5S,6R,7R)-7-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-6-phenylmethoxy-1,3-dioxepan-5-yl] sulfate.
What is the SMILES notation for [(4S,5S,6R,7R)-7-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-6-phenylmethoxy-1,3-dioxepan-5-yl] sulfate?
The canonical SMILES for [(4S,5S,6R,7R)-7-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-6-phenylmethoxy-1,3-dioxepan-5-yl] sulfate is O=S(=O)([O-])O[C@H]1[C@H](OCc2ccccc2)[C@@H]([C@@H](COCc2ccccc2)OCc2ccccc2)OCO[C@@H]1C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.
What is the InChIKey of [(4S,5S,6R,7R)-7-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-6-phenylmethoxy-1,3-dioxepan-5-yl] sulfate?
The InChIKey is CTTRTEAWXJITOC-PAKWGCGUSA-N. The full InChI is InChI=1S/C34H42O12S2/c35-16-30-31(37)27(36)21-47(30)22-29-33(46-48(38,39)40)34(43-19-26-14-8-3-9-15-26)32(45-23-44-29)28(42-18-25-12-6-2-7-13-25)20-41-17-24-10-4-1-5-11-24/h1-15,27-37H,16-23H2/t27-,28-,29-,30-,31+,32-,33-,34-,47?/m1/s1.
What are the key properties of [(4S,5S,6R,7R)-7-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-6-phenylmethoxy-1,3-dioxepan-5-yl] sulfate?
[(4S,5S,6R,7R)-7-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-6-phenylmethoxy-1,3-dioxepan-5-yl] sulfate has a molecular weight of 706.83 g/mol, XLogP of 1.68, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S,6R,7R)-7-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-6-phenylmethoxy-1,3-dioxepan-5-yl] sulfate is sourced from PubChem (CID 140606039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).