2-O-[(4-phenylphenyl)methyl] 1-O-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl] benzene-1,2-dicarboxylate

C54H48O8S — CID 23250965

IUPAC2-O-[(4-phenylphenyl)methyl] 1-O-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl] benzene-1,2-dicarboxylate
SMILESO=C(OCc1ccc(-c2ccccc2)cc1)c1ccccc1C(=O)OC[C@H]1O[C@H](Sc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C54H48O8S/c55-52(60-37-42-30-32-44(33-31-42)43-24-12-4-13-25-43)46-28-16-17-29-47(46)53(56)61-38-48-49(57-34-39-18-6-1-7-19-39)50(58-35-40-20-8-2-9-21-40)51(59-36-41-22-10-3-11-23-41)54(62-48)63-45-26-14-5-15-27-45/h1-33,48-51,54H,34-38H2/t48-,49-,50+,51-,54-/m1/s1
InChIKeyDBZGRFZQUUPGBO-ZGOQYWAKSA-N
MW857.04 g/mol
LogP11.14
Rot. Bonds18

About 2-O-[(4-phenylphenyl)methyl] 1-O-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl] benzene-1,2-dicarboxylate

2-O-[(4-phenylphenyl)methyl] 1-O-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl] benzene-1,2-dicarboxylate (PubChem CID 23250965) has the molecular formula C54H48O8S and a molecular weight of 857.04 g/mol. Its IUPAC name is 2-O-[(4-phenylphenyl)methyl] 1-O-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[(4-phenylphenyl)methyl] 1-O-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl] benzene-1,2-dicarboxylate
PubChem CID23250965
Molecular FormulaC54H48O8S
Molecular Weight857.04 g/mol
Exact Mass856.31
IUPAC Name2-O-[(4-phenylphenyl)methyl] 1-O-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl] benzene-1,2-dicarboxylate
SMILESO=C(OCc1ccc(-c2ccccc2)cc1)c1ccccc1C(=O)OC[C@H]1O[C@H](Sc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C54H48O8S/c55-52(60-37-42-30-32-44(33-31-42)43-24-12-4-13-25-43)46-28-16-17-29-47(46)53(56)61-38-48-49(57-34-39-18-6-1-7-19-39)50(58-35-40-20-8-2-9-21-40)51(59-36-41-22-10-3-11-23-41)54(62-48)63-45-26-14-5-15-27-45/h1-33,48-51,54H,34-38H2/t48-,49-,50+,51-,54-/m1/s1
InChIKeyDBZGRFZQUUPGBO-ZGOQYWAKSA-N
XLogP11.14
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.04
LogP ≤ 511.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-O-[(4-phenylphenyl)methyl] 1-O-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl] benzene-1,2-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(3S,4S,6R)-5-benzoyloxy-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 140546070
[(2S,3S,4R,5R,6R)-3-(naphthalen-2-ylmethoxy)-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 25194068
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,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol
CID 11318721
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-phenylsulfanyloxolane
CID 10994846
[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 101117613
[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 11294737
2-[[(2R,3S,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]ethanol
CID 11512651
[(2R,3S,4S,5R,6S)-3-acetyloxy-6-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 102308420
[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate
CID 56946568
[3,5-diacetyloxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 78160303

Frequently Asked Questions

What is the IUPAC name of 2-O-[(4-phenylphenyl)methyl] 1-O-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl] benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-[(4-phenylphenyl)methyl] 1-O-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl] benzene-1,2-dicarboxylate (CID 23250965) is 2-O-[(4-phenylphenyl)methyl] 1-O-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[(4-phenylphenyl)methyl] 1-O-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl] benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-[(4-phenylphenyl)methyl] 1-O-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl] benzene-1,2-dicarboxylate is O=C(OCc1ccc(-c2ccccc2)cc1)c1ccccc1C(=O)OC[C@H]1O[C@H](Sc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of 2-O-[(4-phenylphenyl)methyl] 1-O-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl] benzene-1,2-dicarboxylate?
The InChIKey is DBZGRFZQUUPGBO-ZGOQYWAKSA-N. The full InChI is InChI=1S/C54H48O8S/c55-52(60-37-42-30-32-44(33-31-42)43-24-12-4-13-25-43)46-28-16-17-29-47(46)53(56)61-38-48-49(57-34-39-18-6-1-7-19-39)50(58-35-40-20-8-2-9-21-40)51(59-36-41-22-10-3-11-23-41)54(62-48)63-45-26-14-5-15-27-45/h1-33,48-51,54H,34-38H2/t48-,49-,50+,51-,54-/m1/s1.
What are the key properties of 2-O-[(4-phenylphenyl)methyl] 1-O-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl] benzene-1,2-dicarboxylate?
2-O-[(4-phenylphenyl)methyl] 1-O-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl] benzene-1,2-dicarboxylate has a molecular weight of 857.04 g/mol, XLogP of 11.14, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(4-phenylphenyl)methyl] 1-O-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 23250965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).