[(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol;methyl (3S,4R,6S)-3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate;methyl (3S,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate

C82H88O15S3 — CID 91513562

IUPAC[(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol;methyl (3S,4R,6S)-3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate;methyl (3S,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate
SMILESCOC(=O)C1O[C@@H](Sc2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1C.COC(=O)C1O[C@@H](Sc2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1O.C[C@@H]1C(CO)O[C@@H](Sc2ccccc2)C(OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C28H30O5S.C27H28O6S.C27H30O4S/c1-20-24(31-18-21-12-6-3-7-13-21)26(32-19-22-14-8-4-9-15-22)28(33-25(20)27(29)30-2)34-23-16-10-5-11-17-23;1-30-26(29)24-22(28)23(31-17-19-11-5-2-6-12-19)25(32-18-20-13-7-3-8-14-20)27(33-24)34-21-15-9-4-10-16-21;1-20-24(17-28)31-27(32-23-15-9-4-10-16-23)26(30-19-22-13-7-3-8-14-22)25(20)29-18-21-11-5-2-6-12-21/h3-17,20,24-26,28H,18-19H2,1-2H3;2-16,22-25,27-28H,17-18H2,1H3;2-16,20,24-28H,17-19H2,1H3/t20-,24+,25?,26?,28-;22-,23+,24?,25?,27-;20-,24?,25-,26?,27+/m001/s1
InChIKeyWVMWMOPGQABPLM-JZZKBVEBSA-N
MW1409.79 g/mol
LogP14.99
Rot. Bonds27

About [(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol;methyl (3S,4R,6S)-3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate;methyl (3S,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate

[(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol;methyl (3S,4R,6S)-3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate;methyl (3S,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate (PubChem CID 91513562) has the molecular formula C82H88O15S3 and a molecular weight of 1409.79 g/mol. Its IUPAC name is [(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol;methyl (3S,4R,6S)-3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate;methyl (3S,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate.

Molecular Properties

Compound Name[(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol;methyl (3S,4R,6S)-3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate;methyl (3S,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate
PubChem CID91513562
Molecular FormulaC82H88O15S3
Molecular Weight1409.79 g/mol
Exact Mass1408.53
IUPAC Name[(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol;methyl (3S,4R,6S)-3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate;methyl (3S,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate
SMILESCOC(=O)C1O[C@@H](Sc2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1C.COC(=O)C1O[C@@H](Sc2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1O.C[C@@H]1C(CO)O[C@@H](Sc2ccccc2)C(OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C28H30O5S.C27H28O6S.C27H30O4S/c1-20-24(31-18-21-12-6-3-7-13-21)26(32-19-22-14-8-4-9-15-22)28(33-25(20)27(29)30-2)34-23-16-10-5-11-17-23;1-30-26(29)24-22(28)23(31-17-19-11-5-2-6-12-19)25(32-18-20-13-7-3-8-14-20)27(33-24)34-21-15-9-4-10-16-21;1-20-24(17-28)31-27(32-23-15-9-4-10-16-23)26(30-19-22-13-7-3-8-14-22)25(20)29-18-21-11-5-2-6-12-21/h3-17,20,24-26,28H,18-19H2,1-2H3;2-16,22-25,27-28H,17-18H2,1H3;2-16,20,24-28H,17-19H2,1H3/t20-,24+,25?,26?,28-;22-,23+,24?,25?,27-;20-,24?,25-,26?,27+/m001/s1
InChIKeyWVMWMOPGQABPLM-JZZKBVEBSA-N
XLogP14.99
TPSA176.13 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds27
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001409.79
LogP ≤ 514.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze [(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol;methyl (3S,4R,6S)-3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate;methyl (3S,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol;methyl (3S,4R,6S)-3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate;methyl (3S,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate?
The IUPAC name of [(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol;methyl (3S,4R,6S)-3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate;methyl (3S,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate (CID 91513562) is [(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol;methyl (3S,4R,6S)-3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate;methyl (3S,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate.
What is the SMILES notation for [(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol;methyl (3S,4R,6S)-3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate;methyl (3S,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate?
The canonical SMILES for [(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol;methyl (3S,4R,6S)-3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate;methyl (3S,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate is COC(=O)C1O[C@@H](Sc2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1C.COC(=O)C1O[C@@H](Sc2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1O.C[C@@H]1C(CO)O[C@@H](Sc2ccccc2)C(OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol;methyl (3S,4R,6S)-3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate;methyl (3S,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate?
The InChIKey is WVMWMOPGQABPLM-JZZKBVEBSA-N. The full InChI is InChI=1S/C28H30O5S.C27H28O6S.C27H30O4S/c1-20-24(31-18-21-12-6-3-7-13-21)26(32-19-22-14-8-4-9-15-22)28(33-25(20)27(29)30-2)34-23-16-10-5-11-17-23;1-30-26(29)24-22(28)23(31-17-19-11-5-2-6-12-19)25(32-18-20-13-7-3-8-14-20)27(33-24)34-21-15-9-4-10-16-21;1-20-24(17-28)31-27(32-23-15-9-4-10-16-23)26(30-19-22-13-7-3-8-14-22)25(20)29-18-21-11-5-2-6-12-21/h3-17,20,24-26,28H,18-19H2,1-2H3;2-16,22-25,27-28H,17-18H2,1H3;2-16,20,24-28H,17-19H2,1H3/t20-,24+,25?,26?,28-;22-,23+,24?,25?,27-;20-,24?,25-,26?,27+/m001/s1.
What are the key properties of [(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol;methyl (3S,4R,6S)-3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate;methyl (3S,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate?
[(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol;methyl (3S,4R,6S)-3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate;methyl (3S,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate has a molecular weight of 1409.79 g/mol, XLogP of 14.99, 27 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol;methyl (3S,4R,6S)-3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate;methyl (3S,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate is sourced from PubChem (CID 91513562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).