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

C28H30O6S — CID 91078802

IUPACmethyl 2-[(3R,4R,6S)-3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate
SMILESCOC(=O)CC1O[C@@H](Sc2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1O
InChIInChI=1S/C28H30O6S/c1-31-24(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/h2-16,23,25-28,30H,17-19H2,1H3/t23?,25-,26-,27?,28+/m1/s1
InChIKeyYCROZASLTSMNGM-RKNGRNPJSA-N
MW494.61 g/mol
LogP4.60
Rot. Bonds10

About methyl 2-[(3R,4R,6S)-3-hydroxy-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 (PubChem CID 91078802) has the molecular formula C28H30O6S and a molecular weight of 494.61 g/mol. Its IUPAC name is methyl 2-[(3R,4R,6S)-3-hydroxy-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
PubChem CID91078802
Molecular FormulaC28H30O6S
Molecular Weight494.61 g/mol
Exact Mass494.18
IUPAC Namemethyl 2-[(3R,4R,6S)-3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate
SMILESCOC(=O)CC1O[C@@H](Sc2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1O
InChIInChI=1S/C28H30O6S/c1-31-24(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/h2-16,23,25-28,30H,17-19H2,1H3/t23?,25-,26-,27?,28+/m1/s1
InChIKeyYCROZASLTSMNGM-RKNGRNPJSA-N
XLogP4.60
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

Ethyl 2,6-DI-O-benzoyl-1-thio-beta-D-galactopyranoside
CID 72980579
beta-D-Galactopyranoside, ethyl 1-thio-, 2,4,6-tribenzoate
CID 74889654
[3-Hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl 2,3,4,5,6-pentafluorobenzoate
CID 73408903
ethyl 2,2-difluoro-2-[(2R,3R,4S,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate
CID 101138797
ethyl 2,2-difluoro-2-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 102089168
ethyl 2,2-difluoro-2-[(2R,3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 102434456
ethyl 2,2-difluoro-2-[(4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 134833306
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-3-yl] benzoate
CID 11238760
[5-Acetyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-yl] acetate
CID 53668643
[(2R,3R,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl]methyl benzoate
CID 57008700
[(6R,8aS)-8-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 126713895
a-d-Mannopyranoside,phenyl 1-thio-,2,3,4-tribenzoate
CID 11093101

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?
The IUPAC name of methyl 2-[(3R,4R,6S)-3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate (CID 91078802) is methyl 2-[(3R,4R,6S)-3-hydroxy-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?
The canonical SMILES for methyl 2-[(3R,4R,6S)-3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate is 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?
The InChIKey is YCROZASLTSMNGM-RKNGRNPJSA-N. The full InChI is InChI=1S/C28H30O6S/c1-31-24(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/h2-16,23,25-28,30H,17-19H2,1H3/t23?,25-,26-,27?,28+/m1/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-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate has a molecular weight of 494.61 g/mol, XLogP of 4.60, 10 rotatable bonds, 1 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 91078802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).