[(2S,3R,4S,5S,6R)-4-[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)sulfanyl-5-(4-oxopentanoyloxy)-6-[[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate

C67H70O14S — CID 22983049

IUPAC[(2S,3R,4S,5S,6R)-4-[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)sulfanyl-5-(4-oxopentanoyloxy)-6-[[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
SMILESCOc1ccc(CO[C@H]2[C@@H](OC(=O)CCC(C)=O)[C@@H](CO[C@@H]3O[C@H](COCc4ccccc4)[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)O[C@@H](Sc3ccc(C)cc3)[C@@H]2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C67H70O14S/c1-46-29-36-55(37-30-46)82-67-64(81-65(70)53-27-17-8-18-28-53)62(75-43-52-32-34-54(71-3)35-33-52)60(80-58(69)38-31-47(2)68)57(79-67)45-77-66-63(76-42-51-25-15-7-16-26-51)61(74-41-50-23-13-6-14-24-50)59(73-40-49-21-11-5-12-22-49)56(78-66)44-72-39-48-19-9-4-10-20-48/h4-30,32-37,56-57,59-64,66-67H,31,38-45H2,1-3H3/t56-,57-,59+,60+,61+,62+,63-,64-,66-,67+/m1/s1
InChIKeyIZFWRDIHAOBCOO-OTEYKWMBSA-N
MW1131.35 g/mol
LogP11.63
Rot. Bonds28

About [(2S,3R,4S,5S,6R)-4-[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)sulfanyl-5-(4-oxopentanoyloxy)-6-[[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate

[(2S,3R,4S,5S,6R)-4-[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)sulfanyl-5-(4-oxopentanoyloxy)-6-[[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate (PubChem CID 22983049) has the molecular formula C67H70O14S and a molecular weight of 1131.35 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-4-[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)sulfanyl-5-(4-oxopentanoyloxy)-6-[[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-4-[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)sulfanyl-5-(4-oxopentanoyloxy)-6-[[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
PubChem CID22983049
Molecular FormulaC67H70O14S
Molecular Weight1131.35 g/mol
Exact Mass1130.45
IUPAC Name[(2S,3R,4S,5S,6R)-4-[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)sulfanyl-5-(4-oxopentanoyloxy)-6-[[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
SMILESCOc1ccc(CO[C@H]2[C@@H](OC(=O)CCC(C)=O)[C@@H](CO[C@@H]3O[C@H](COCc4ccccc4)[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)O[C@@H](Sc3ccc(C)cc3)[C@@H]2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C67H70O14S/c1-46-29-36-55(37-30-46)82-67-64(81-65(70)53-27-17-8-18-28-53)62(75-43-52-32-34-54(71-3)35-33-52)60(80-58(69)38-31-47(2)68)57(79-67)45-77-66-63(76-42-51-25-15-7-16-26-51)61(74-41-50-23-13-6-14-24-50)59(73-40-49-21-11-5-12-22-49)56(78-66)44-72-39-48-19-9-4-10-20-48/h4-30,32-37,56-57,59-64,66-67H,31,38-45H2,1-3H3/t56-,57-,59+,60+,61+,62+,63-,64-,66-,67+/m1/s1
InChIKeyIZFWRDIHAOBCOO-OTEYKWMBSA-N
XLogP11.63
TPSA152.74 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds28
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001131.35
LogP ≤ 511.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze [(2S,3R,4S,5S,6R)-4-[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)sulfanyl-5-(4-oxopentanoyloxy)-6-[[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate with MolForge

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Related Compounds

[(2S,3R,4S,5S,6R)-4-[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)sulfanyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate
CID 164890481
[(2R,3S,4S,5R,6S)-5-benzoyloxy-4-[(4-methoxyphenyl)methoxy]-3-(4-oxopentanoyloxy)-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 11193322
[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methoxy]oxan-3-yl] 4-methoxybenzoate
CID 11446091
4-O-[(2S,3R,4S,5R,6R)-3-benzoyloxy-5-hydroxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 1-O-[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] butanedioate
CID 101078949
[(2R,3R,4S,5R,6S)-2-[[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]-4,5-dibenzoyloxy-6-phenylsulfanyloxan-3-yl] benzoate
CID 102507443
[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-[(4-methoxyphenyl)methoxymethyl]-6-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6S)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] benzoate
CID 171126488
[(2R,3R,4S,5R,6S)-6-(4-methylphenyl)sulfanyl-5-[2-(2-nitrophenyl)acetyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 4-oxopentanoate
CID 71725166
[(2R,3R,4S,5S,6R)-4-[(2R,3S,4S,5R,6R)-3-[(2R,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-3,5-dibenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl benzoate
CID 132577651
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-ethylsulfanyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 10996757
[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-6-ethylsulfanyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 134937302
[(3R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 135033257
[(2S,3R,4R,5R,6S)-6-[[tert-butyl(dimethyl)silyl]peroxymethyl]-5-[(4-methoxyphenyl)methylperoxy]-2-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 132577885

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-4-[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)sulfanyl-5-(4-oxopentanoyloxy)-6-[[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate?
The IUPAC name of [(2S,3R,4S,5S,6R)-4-[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)sulfanyl-5-(4-oxopentanoyloxy)-6-[[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate (CID 22983049) is [(2S,3R,4S,5S,6R)-4-[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)sulfanyl-5-(4-oxopentanoyloxy)-6-[[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-4-[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)sulfanyl-5-(4-oxopentanoyloxy)-6-[[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-4-[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)sulfanyl-5-(4-oxopentanoyloxy)-6-[[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate is COc1ccc(CO[C@H]2[C@@H](OC(=O)CCC(C)=O)[C@@H](CO[C@@H]3O[C@H](COCc4ccccc4)[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)O[C@@H](Sc3ccc(C)cc3)[C@@H]2OC(=O)c2ccccc2)cc1.
What is the InChIKey of [(2S,3R,4S,5S,6R)-4-[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)sulfanyl-5-(4-oxopentanoyloxy)-6-[[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate?
The InChIKey is IZFWRDIHAOBCOO-OTEYKWMBSA-N. The full InChI is InChI=1S/C67H70O14S/c1-46-29-36-55(37-30-46)82-67-64(81-65(70)53-27-17-8-18-28-53)62(75-43-52-32-34-54(71-3)35-33-52)60(80-58(69)38-31-47(2)68)57(79-67)45-77-66-63(76-42-51-25-15-7-16-26-51)61(74-41-50-23-13-6-14-24-50)59(73-40-49-21-11-5-12-22-49)56(78-66)44-72-39-48-19-9-4-10-20-48/h4-30,32-37,56-57,59-64,66-67H,31,38-45H2,1-3H3/t56-,57-,59+,60+,61+,62+,63-,64-,66-,67+/m1/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-4-[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)sulfanyl-5-(4-oxopentanoyloxy)-6-[[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate?
[(2S,3R,4S,5S,6R)-4-[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)sulfanyl-5-(4-oxopentanoyloxy)-6-[[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate has a molecular weight of 1131.35 g/mol, XLogP of 11.63, 28 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-4-[(4-methoxyphenyl)methoxy]-2-(4-methylphenyl)sulfanyl-5-(4-oxopentanoyloxy)-6-[[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate is sourced from PubChem (CID 22983049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).