[(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

C47H52O13S — CID 25208623

IUPAC[(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
SMILESO=S(=O)(O)O[C@@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](O[C@@H]2[C@@H]([C@H](CO)OCc3ccccc3)OC[C@H]2OCc2ccccc2)O[C@@H]1COCc1ccccc1
InChIInChI=1S/C47H52O13S/c48-26-39(53-28-35-18-8-2-9-19-35)42-43(40(33-57-42)54-29-36-20-10-3-11-21-36)59-47-46(56-31-38-24-14-5-15-25-38)45(55-30-37-22-12-4-13-23-37)44(60-61(49,50)51)41(58-47)32-52-27-34-16-6-1-7-17-34/h1-25,39-48H,26-33H2,(H,49,50,51)/t39-,40+,41+,42+,43-,44-,45-,46+,47-/m0/s1
InChIKeyDYAXXDRJZFJBDH-GGHINCENSA-N
MW856.99 g/mol
LogP6.23
Rot. Bonds22

About [(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

[(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 (PubChem CID 25208623) has the molecular formula C47H52O13S and a molecular weight of 856.99 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID25208623
Molecular FormulaC47H52O13S
Molecular Weight856.99 g/mol
Exact Mass856.31
IUPAC Name[(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
SMILESO=S(=O)(O)O[C@@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](O[C@@H]2[C@@H]([C@H](CO)OCc3ccccc3)OC[C@H]2OCc2ccccc2)O[C@@H]1COCc1ccccc1
InChIInChI=1S/C47H52O13S/c48-26-39(53-28-35-18-8-2-9-19-35)42-43(40(33-57-42)54-29-36-20-10-3-11-21-36)59-47-46(56-31-38-24-14-5-15-25-38)45(55-30-37-22-12-4-13-23-37)44(60-61(49,50)51)41(58-47)32-52-27-34-16-6-1-7-17-34/h1-25,39-48H,26-33H2,(H,49,50,51)/t39-,40+,41+,42+,43-,44-,45-,46+,47-/m0/s1
InChIKeyDYAXXDRJZFJBDH-GGHINCENSA-N
XLogP6.23
TPSA157.67 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.99
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

(2R)-2-[(2S,3R,4S)-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethanol
CID 25208781
(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 56651177
2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 3665979
(1S,2S,3R,4S,5R,6S)-2,3,4,5-tetrakis(phenylmethoxy)-6-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexan-1-ol
CID 101187763
[(2R,3S,4R,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] trifluoromethanesulfonate
CID 71313916
(2S,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane
CID 14018148
(2S,3S,4S,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66864680
[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] hypofluorite
CID 101133508
[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] trifluoromethanesulfonate
CID 102122168
(2S,3S,4S,5R,6R)-2-cyclohexyloxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10438892
(3R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-propan-2-yloxyoxane
CID 146165602
(2R,3S,5R)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[(2R,3S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 158301816

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=S(=O)(O)O[C@@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](O[C@@H]2[C@@H]([C@H](CO)OCc3ccccc3)OC[C@H]2OCc2ccccc2)O[C@@H]1COCc1ccccc1.
What is the InChIKey of [(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?
The InChIKey is DYAXXDRJZFJBDH-GGHINCENSA-N. The full InChI is InChI=1S/C47H52O13S/c48-26-39(53-28-35-18-8-2-9-19-35)42-43(40(33-57-42)54-29-36-20-10-3-11-21-36)59-47-46(56-31-38-24-14-5-15-25-38)45(55-30-37-22-12-4-13-23-37)44(60-61(49,50)51)41(58-47)32-52-27-34-16-6-1-7-17-34/h1-25,39-48H,26-33H2,(H,49,50,51)/t39-,40+,41+,42+,43-,44-,45-,46+,47-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 856.99 g/mol, XLogP of 6.23, 22 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 25208623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).