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

C57H62O11S2 — CID 159696131

IUPACmethyl 2-[(3R,4R,6S)-3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate;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.COC(=O)CC1O[C@@H](Sc2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1O
InChIInChI=1S/C29H32O5S.C28H30O6S/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;1-31-24(29)17-23-25(30)26(32-18-20-11-5-2-6-12-20)27(33-19-21-13-7-3-8-14-21)28(34-23)35-22-15-9-4-10-16-22/h3-17,21,25,27-29H,18-20H2,1-2H3;2-16,23,25-28,30H,17-19H2,1H3/t21-,25?,27-,28?,29+;23?,25-,26-,27?,28+/m11/s1
InChIKeyMXALPGRINCCNFI-MSVFWCDFSA-N
MW987.25 g/mol
LogP10.47
Rot. Bonds20

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

methyl 2-[(3R,4R,6S)-3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate;methyl 2-[(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate (PubChem CID 159696131) has the molecular formula C57H62O11S2 and a molecular weight of 987.25 g/mol. Its IUPAC name is methyl 2-[(3R,4R,6S)-3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate;methyl 2-[(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R,4R,6S)-3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate;methyl 2-[(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate
PubChem CID159696131
Molecular FormulaC57H62O11S2
Molecular Weight987.25 g/mol
Exact Mass986.37
IUPAC Namemethyl 2-[(3R,4R,6S)-3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate;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.COC(=O)CC1O[C@@H](Sc2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1O
InChIInChI=1S/C29H32O5S.C28H30O6S/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;1-31-24(29)17-23-25(30)26(32-18-20-11-5-2-6-12-20)27(33-19-21-13-7-3-8-14-21)28(34-23)35-22-15-9-4-10-16-22/h3-17,21,25,27-29H,18-20H2,1-2H3;2-16,23,25-28,30H,17-19H2,1H3/t21-,25?,27-,28?,29+;23?,25-,26-,27?,28+/m11/s1
InChIKeyMXALPGRINCCNFI-MSVFWCDFSA-N
XLogP10.47
TPSA128.21 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.25
LogP ≤ 510.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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

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Launch Full Analysis

Related Compounds

beta-D-Galactopyranoside, phenyl 1-thio-, tetrabenzoate
CID 14078079
[3-Hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl 2,3,4,5,6-pentafluorobenzoate
CID 73408903
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-3-yl] benzoate
CID 11238760
Phenyl 2-O-Acetyl-3,4,6-tri-O-benzyl-1-thio-b-D-galactopyranoside
CID 14444925
[(2R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate
CID 135019601
a-d-Mannopyranoside,phenyl 1-thio-,2,3,4-tribenzoate
CID 11093101
ethyl 2-deoxy-4,5,6,8-tetra-O-benzyl-alpha-D-galacto-3,7-pyranoso-3-octulosonate
CID 10919228
beta-D-Glucopyranoside, 4-methylphenyl 1-thio-, 2,3,4-tribenzoate
CID 11157679
methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxane-2-carboxylate
CID 11239018
[(2R,3S,5S,7R,8S)-2-[2,2-bis(phenylsulfanyl)ethyl]-5-methyl-7-phenylmethoxy-8-(phenylmethoxymethyl)oxocan-3-yl] (2S,3S)-3-[(5R,7S,8R,9S,10S)-8-(methoxymethoxy)-9,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2-methyl-3-phenylmethoxypropanoate
CID 11274688
p-Tolyl 2-O-levulinyl-3,4,6-tri-O-benzyl-1-thio-beta-D-galactopyranoside
CID 11388195
phenyl 2,3,4-tri-O-benzoyl-1-thio-beta-d-galactopyranoside
CID 11421904

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,4R,6S)-3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate;methyl 2-[(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate?
The IUPAC name of methyl 2-[(3R,4R,6S)-3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate;methyl 2-[(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate (CID 159696131) is methyl 2-[(3R,4R,6S)-3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate;methyl 2-[(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(3R,4R,6S)-3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate;methyl 2-[(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(3R,4R,6S)-3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate;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.COC(=O)CC1O[C@@H](Sc2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1O.
What is the InChIKey of methyl 2-[(3R,4R,6S)-3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate;methyl 2-[(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate?
The InChIKey is MXALPGRINCCNFI-MSVFWCDFSA-N. The full InChI is InChI=1S/C29H32O5S.C28H30O6S/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;1-31-24(29)17-23-25(30)26(32-18-20-11-5-2-6-12-20)27(33-19-21-13-7-3-8-14-21)28(34-23)35-22-15-9-4-10-16-22/h3-17,21,25,27-29H,18-20H2,1-2H3;2-16,23,25-28,30H,17-19H2,1H3/t21-,25?,27-,28?,29+;23?,25-,26-,27?,28+/m11/s1.
What are the key properties of methyl 2-[(3R,4R,6S)-3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate;methyl 2-[(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate?
methyl 2-[(3R,4R,6S)-3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate;methyl 2-[(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate has a molecular weight of 987.25 g/mol, XLogP of 10.47, 20 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,4R,6S)-3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate;methyl 2-[(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate is sourced from PubChem (CID 159696131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).