methyl (3R,4S)-3,5-dihydroxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate

C20H22O6S — CID 59621109

IUPACmethyl (3R,4S)-3,5-dihydroxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate
SMILESCOC(=O)C1OC(Sc2ccccc2)C(O)[C@@H](OCc2ccccc2)[C@H]1O
InChIInChI=1S/C20H22O6S/c1-24-19(23)18-15(21)17(25-12-13-8-4-2-5-9-13)16(22)20(26-18)27-14-10-6-3-7-11-14/h2-11,15-18,20-22H,12H2,1H3/t15-,16?,17+,18?,20?/m1/s1
InChIKeyDFDKXNJUYXVYNY-AQZNLFFWSA-N
MW390.46 g/mol
LogP1.98
Rot. Bonds6

About methyl (3R,4S)-3,5-dihydroxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate

methyl (3R,4S)-3,5-dihydroxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate (PubChem CID 59621109) has the molecular formula C20H22O6S and a molecular weight of 390.46 g/mol. Its IUPAC name is methyl (3R,4S)-3,5-dihydroxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-3,5-dihydroxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate
PubChem CID59621109
Molecular FormulaC20H22O6S
Molecular Weight390.46 g/mol
Exact Mass390.11
IUPAC Namemethyl (3R,4S)-3,5-dihydroxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate
SMILESCOC(=O)C1OC(Sc2ccccc2)C(O)[C@@H](OCc2ccccc2)[C@H]1O
InChIInChI=1S/C20H22O6S/c1-24-19(23)18-15(21)17(25-12-13-8-4-2-5-9-13)16(22)20(26-18)27-14-10-6-3-7-11-14/h2-11,15-18,20-22H,12H2,1H3/t15-,16?,17+,18?,20?/m1/s1
InChIKeyDFDKXNJUYXVYNY-AQZNLFFWSA-N
XLogP1.98
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 2,6-DI-O-benzoyl-1-thio-beta-D-galactopyranoside
CID 72980579
[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
methyl (2S,3S,4S,5R,6S)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
CID 9984246
1-[(2S,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-2,2-bis(phenylsulfanyl)ethanone
CID 10391614
Bn(-4)[Bn(-6)]Man2Ac(a)-SEt
CID 10575374
5-Hydroxy-6-phenylmethoxy-3-phenylsulfanylhexan-2-one
CID 10758831
(2R,3R,4S,5R,6S)-2-(Acetoxymethyl)-4-(benzyloxy)-6-(phenylthio)tetrahydro-2H-pyran-3,5-diyl diacetate
CID 11294737
(3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-one
CID 11476413
ethyl (2S,3R,4S,5S)-2-ethenyl-3-hydroxy-4,5-bis(phenylmethoxy)hept-6-enoate
CID 11560592
(3R,4R,5R,6S)-3,4-dihydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-one
CID 11581241
methyl 4,5-bis(benzyloxy)-3-(tert-butyldimethylsilyloxy)-6-(phenylthio)tetrahydro-2H-pyran-2-carboxylate
CID 16210712

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-3,5-dihydroxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate?
The IUPAC name of methyl (3R,4S)-3,5-dihydroxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate (CID 59621109) is methyl (3R,4S)-3,5-dihydroxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate.
What is the SMILES notation for methyl (3R,4S)-3,5-dihydroxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate?
The canonical SMILES for methyl (3R,4S)-3,5-dihydroxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate is COC(=O)C1OC(Sc2ccccc2)C(O)[C@@H](OCc2ccccc2)[C@H]1O.
What is the InChIKey of methyl (3R,4S)-3,5-dihydroxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate?
The InChIKey is DFDKXNJUYXVYNY-AQZNLFFWSA-N. The full InChI is InChI=1S/C20H22O6S/c1-24-19(23)18-15(21)17(25-12-13-8-4-2-5-9-13)16(22)20(26-18)27-14-10-6-3-7-11-14/h2-11,15-18,20-22H,12H2,1H3/t15-,16?,17+,18?,20?/m1/s1.
What are the key properties of methyl (3R,4S)-3,5-dihydroxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate?
methyl (3R,4S)-3,5-dihydroxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate has a molecular weight of 390.46 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-3,5-dihydroxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate is sourced from PubChem (CID 59621109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).