(2R,4R,5R)-3-methyl-2-[[(3S,4S,6S)-4-[[(2S,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methoxy]-3,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

C83H90O13S — CID 146031449

IUPAC(2R,4R,5R)-3-methyl-2-[[(3S,4S,6S)-4-[[(2S,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methoxy]-3,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESCC1[C@H](OCC2O[C@@H](Sc3ccccc3)C(OCc3ccccc3)[C@@H](OC[C@H]3OC(COCc4ccccc4)[C@@H](OCc4ccccc4)C(OCc4ccccc4)[C@@H]3C)[C@H]2OCc2ccccc2)OC(COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C83H90O13S/c1-60-71(94-72(56-84-48-62-30-12-3-13-31-62)77(88-52-66-38-20-7-21-39-66)75(60)86-50-64-34-16-5-17-35-64)58-92-80-79(90-54-68-42-24-9-25-43-68)74(96-83(97-70-46-28-11-29-47-70)81(80)91-55-69-44-26-10-27-45-69)59-93-82-61(2)76(87-51-65-36-18-6-19-37-65)78(89-53-67-40-22-8-23-41-67)73(95-82)57-85-49-63-32-14-4-15-33-63/h3-47,60-61,71-83H,48-59H2,1-2H3/t60-,61?,71-,72?,73?,74?,75?,76-,77-,78+,79+,80+,81?,82-,83+/m1/s1
InChIKeyWYRSZDHSFXWGMO-PRVVYISKSA-N
MW1327.69 g/mol
LogP15.62
Rot. Bonds34

About (2R,4R,5R)-3-methyl-2-[[(3S,4S,6S)-4-[[(2S,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methoxy]-3,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

(2R,4R,5R)-3-methyl-2-[[(3S,4S,6S)-4-[[(2S,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methoxy]-3,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 146031449) has the molecular formula C83H90O13S and a molecular weight of 1327.69 g/mol. Its IUPAC name is (2R,4R,5R)-3-methyl-2-[[(3S,4S,6S)-4-[[(2S,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methoxy]-3,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name(2R,4R,5R)-3-methyl-2-[[(3S,4S,6S)-4-[[(2S,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methoxy]-3,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
PubChem CID146031449
Molecular FormulaC83H90O13S
Molecular Weight1327.69 g/mol
Exact Mass1326.61
IUPAC Name(2R,4R,5R)-3-methyl-2-[[(3S,4S,6S)-4-[[(2S,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methoxy]-3,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESCC1[C@H](OCC2O[C@@H](Sc3ccccc3)C(OCc3ccccc3)[C@@H](OC[C@H]3OC(COCc4ccccc4)[C@@H](OCc4ccccc4)C(OCc4ccccc4)[C@@H]3C)[C@H]2OCc2ccccc2)OC(COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C83H90O13S/c1-60-71(94-72(56-84-48-62-30-12-3-13-31-62)77(88-52-66-38-20-7-21-39-66)75(60)86-50-64-34-16-5-17-35-64)58-92-80-79(90-54-68-42-24-9-25-43-68)74(96-83(97-70-46-28-11-29-47-70)81(80)91-55-69-44-26-10-27-45-69)59-93-82-61(2)76(87-51-65-36-18-6-19-37-65)78(89-53-67-40-22-8-23-41-67)73(95-82)57-85-49-63-32-14-4-15-33-63/h3-47,60-61,71-83H,48-59H2,1-2H3/t60-,61?,71-,72?,73?,74?,75?,76-,77-,78+,79+,80+,81?,82-,83+/m1/s1
InChIKeyWYRSZDHSFXWGMO-PRVVYISKSA-N
XLogP15.62
TPSA119.99 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds34
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001327.69
LogP ≤ 515.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze (2R,4R,5R)-3-methyl-2-[[(3S,4S,6S)-4-[[(2S,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methoxy]-3,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane with MolForge

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Launch Full Analysis

Related Compounds

[(2R,4S,5R)-2-[(3S,4S,6R)-2-[[(2S,4S,5R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-4-yl]oxy-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 91542967
(3R,4R,6R)-5-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
CID 91311406
3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-phenylsulfanyloxolane
CID 73113637
(2S,3S,4R,5S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-phenylsulfanyloxolane
CID 101410206
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-phenylsulfanyloxolane
CID 10994846
[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 177424295
(2R,3R,4S,5R)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
CID 102575527
[(2S,4S,5R)-2-[[(3R,4S,6R)-4-[(2R,4S,5R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 91181006
(2R,3R,4R,5R)-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 100949256
(2S,3R,4S,5R,6R)-2-(4-methoxyphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101216183
(2S,3R,4S,5S,6R)-2-phenylsulfanyl-6-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 132967079
(2S,4R,5S)-2-[(2S,4S,5S)-2-[(2S,4S,5S)-2-[(2S,4S,5S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 146034547

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R)-3-methyl-2-[[(3S,4S,6S)-4-[[(2S,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methoxy]-3,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The IUPAC name of (2R,4R,5R)-3-methyl-2-[[(3S,4S,6S)-4-[[(2S,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methoxy]-3,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (CID 146031449) is (2R,4R,5R)-3-methyl-2-[[(3S,4S,6S)-4-[[(2S,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methoxy]-3,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.
What is the SMILES notation for (2R,4R,5R)-3-methyl-2-[[(3S,4S,6S)-4-[[(2S,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methoxy]-3,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The canonical SMILES for (2R,4R,5R)-3-methyl-2-[[(3S,4S,6S)-4-[[(2S,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methoxy]-3,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is CC1[C@H](OCC2O[C@@H](Sc3ccccc3)C(OCc3ccccc3)[C@@H](OC[C@H]3OC(COCc4ccccc4)[C@@H](OCc4ccccc4)C(OCc4ccccc4)[C@@H]3C)[C@H]2OCc2ccccc2)OC(COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (2R,4R,5R)-3-methyl-2-[[(3S,4S,6S)-4-[[(2S,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methoxy]-3,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The InChIKey is WYRSZDHSFXWGMO-PRVVYISKSA-N. The full InChI is InChI=1S/C83H90O13S/c1-60-71(94-72(56-84-48-62-30-12-3-13-31-62)77(88-52-66-38-20-7-21-39-66)75(60)86-50-64-34-16-5-17-35-64)58-92-80-79(90-54-68-42-24-9-25-43-68)74(96-83(97-70-46-28-11-29-47-70)81(80)91-55-69-44-26-10-27-45-69)59-93-82-61(2)76(87-51-65-36-18-6-19-37-65)78(89-53-67-40-22-8-23-41-67)73(95-82)57-85-49-63-32-14-4-15-33-63/h3-47,60-61,71-83H,48-59H2,1-2H3/t60-,61?,71-,72?,73?,74?,75?,76-,77-,78+,79+,80+,81?,82-,83+/m1/s1.
What are the key properties of (2R,4R,5R)-3-methyl-2-[[(3S,4S,6S)-4-[[(2S,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methoxy]-3,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
(2R,4R,5R)-3-methyl-2-[[(3S,4S,6S)-4-[[(2S,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methoxy]-3,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane has a molecular weight of 1327.69 g/mol, XLogP of 15.62, 34 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R)-3-methyl-2-[[(3S,4S,6S)-4-[[(2S,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methoxy]-3,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 146031449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).