(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-(2-methylprop-2-enylsulfonyl)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

C65H70O12S — CID 162786679

IUPAC(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-(2-methylprop-2-enylsulfonyl)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESC=C(C)CS(=O)(=O)[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C65H70O12S/c1-48(2)47-78(66,67)65-63(74-44-55-36-22-9-23-37-55)61(72-42-53-32-18-7-19-33-53)59(57(76-65)46-69-39-50-26-12-4-13-27-50)77-64-62(73-43-54-34-20-8-21-35-54)60(71-41-52-30-16-6-17-31-52)58(70-40-51-28-14-5-15-29-51)56(75-64)45-68-38-49-24-10-3-11-25-49/h3-37,56-65H,1,38-47H2,2H3/t56-,57-,58-,59-,60+,61+,62-,63-,64-,65+/m1/s1
InChIKeyYJIDEIUZFCUZFE-CFJNWRLNSA-N
MW1075.33 g/mol
LogP11.17
Rot. Bonds28

About (2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-(2-methylprop-2-enylsulfonyl)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-(2-methylprop-2-enylsulfonyl)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 162786679) has the molecular formula C65H70O12S and a molecular weight of 1075.33 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-(2-methylprop-2-enylsulfonyl)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-(2-methylprop-2-enylsulfonyl)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
PubChem CID162786679
Molecular FormulaC65H70O12S
Molecular Weight1075.33 g/mol
Exact Mass1074.46
IUPAC Name(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-(2-methylprop-2-enylsulfonyl)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESC=C(C)CS(=O)(=O)[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C65H70O12S/c1-48(2)47-78(66,67)65-63(74-44-55-36-22-9-23-37-55)61(72-42-53-32-18-7-19-33-53)59(57(76-65)46-69-39-50-26-12-4-13-27-50)77-64-62(73-43-54-34-20-8-21-35-54)60(71-41-52-30-16-6-17-31-52)58(70-40-51-28-14-5-15-29-51)56(75-64)45-68-38-49-24-10-3-11-25-49/h3-37,56-65H,1,38-47H2,2H3/t56-,57-,58-,59-,60+,61+,62-,63-,64-,65+/m1/s1
InChIKeyYJIDEIUZFCUZFE-CFJNWRLNSA-N
XLogP11.17
TPSA126.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001075.33
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-(2-methylprop-2-enylsulfonyl)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane with MolForge

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Related Compounds

(2R,3R,4S,5R,6R)-2-ethylsulfonyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101169404
(2R,3R,4S,5R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-propylsulfonyloxane
CID 101169405
(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-1-en-2-yloxyoxane
CID 11330690
(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
(3S,4R,5R,6R)-2-methyl-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 167040761
2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 3665979
[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 102331110
[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 14332252
[(2S,3R,4S,5R,6R)-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
CID 10605858
[(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
[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R)-4,5-diacetyloxy-2-(phenylmethoxymethyl)oxolan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 57325944
(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,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-(2-methylprop-2-enylsulfonyl)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The IUPAC name of (2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-(2-methylprop-2-enylsulfonyl)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (CID 162786679) is (2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-(2-methylprop-2-enylsulfonyl)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-(2-methylprop-2-enylsulfonyl)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-(2-methylprop-2-enylsulfonyl)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is C=C(C)CS(=O)(=O)[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-(2-methylprop-2-enylsulfonyl)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The InChIKey is YJIDEIUZFCUZFE-CFJNWRLNSA-N. The full InChI is InChI=1S/C65H70O12S/c1-48(2)47-78(66,67)65-63(74-44-55-36-22-9-23-37-55)61(72-42-53-32-18-7-19-33-53)59(57(76-65)46-69-39-50-26-12-4-13-27-50)77-64-62(73-43-54-34-20-8-21-35-54)60(71-41-52-30-16-6-17-31-52)58(70-40-51-28-14-5-15-29-51)56(75-64)45-68-38-49-24-10-3-11-25-49/h3-37,56-65H,1,38-47H2,2H3/t56-,57-,58-,59-,60+,61+,62-,63-,64-,65+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-(2-methylprop-2-enylsulfonyl)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-(2-methylprop-2-enylsulfonyl)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane has a molecular weight of 1075.33 g/mol, XLogP of 11.17, 28 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-(2-methylprop-2-enylsulfonyl)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 162786679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).