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

C56H62O9S2 — CID 157352922

IUPAC[(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol;methyl 2-[(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate
SMILESCOC(=O)CC1O[C@@H](Sc2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1C.C[C@@H]1C(CO)O[C@@H](Sc2ccccc2)C(OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C29H32O5S.C27H30O4S/c1-21-25(18-26(30)31-2)34-29(35-24-16-10-5-11-17-24)28(33-20-23-14-8-4-9-15-23)27(21)32-19-22-12-6-3-7-13-22;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/h3-17,21,25,27-29H,18-20H2,1-2H3;2-16,20,24-28H,17-19H2,1H3/t21-,25?,27-,28?,29+;20-,24?,25-,26?,27+/m11/s1
InChIKeyBHSZMWDEKKQTQD-GATGXAMYSA-N
MW943.24 g/mol
LogP11.18
Rot. Bonds19

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

[(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol;methyl 2-[(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate (PubChem CID 157352922) has the molecular formula C56H62O9S2 and a molecular weight of 943.24 g/mol. Its IUPAC name is [(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol;methyl 2-[(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate.

Molecular Properties

Compound Name[(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol;methyl 2-[(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate
PubChem CID157352922
Molecular FormulaC56H62O9S2
Molecular Weight943.24 g/mol
Exact Mass942.38
IUPAC Name[(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol;methyl 2-[(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate
SMILESCOC(=O)CC1O[C@@H](Sc2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1C.C[C@@H]1C(CO)O[C@@H](Sc2ccccc2)C(OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C29H32O5S.C27H30O4S/c1-21-25(18-26(30)31-2)34-29(35-24-16-10-5-11-17-24)28(33-20-23-14-8-4-9-15-23)27(21)32-19-22-12-6-3-7-13-22;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/h3-17,21,25,27-29H,18-20H2,1-2H3;2-16,20,24-28H,17-19H2,1H3/t21-,25?,27-,28?,29+;20-,24?,25-,26?,27+/m11/s1
InChIKeyBHSZMWDEKKQTQD-GATGXAMYSA-N
XLogP11.18
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.24
LogP ≤ 511.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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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 2-[(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate?
The IUPAC name of [(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol;methyl 2-[(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate (CID 157352922) is [(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol;methyl 2-[(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate.
What is the SMILES notation for [(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol;methyl 2-[(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate?
The canonical SMILES for [(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol;methyl 2-[(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate is COC(=O)CC1O[C@@H](Sc2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1C.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 2-[(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate?
The InChIKey is BHSZMWDEKKQTQD-GATGXAMYSA-N. The full InChI is InChI=1S/C29H32O5S.C27H30O4S/c1-21-25(18-26(30)31-2)34-29(35-24-16-10-5-11-17-24)28(33-20-23-14-8-4-9-15-23)27(21)32-19-22-12-6-3-7-13-22;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/h3-17,21,25,27-29H,18-20H2,1-2H3;2-16,20,24-28H,17-19H2,1H3/t21-,25?,27-,28?,29+;20-,24?,25-,26?,27+/m11/s1.
What are the key properties of [(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol;methyl 2-[(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate?
[(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol;methyl 2-[(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate has a molecular weight of 943.24 g/mol, XLogP of 11.18, 19 rotatable bonds, 1 hydrogen bond donors, and 11 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 2-[(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate is sourced from PubChem (CID 157352922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).