methyl 3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]benzoate

C20H22O7S — CID 67111391

IUPACmethyl 3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(S[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)c1
InChIInChI=1S/C20H22O7S/c1-26-19(25)13-4-2-3-12(9-13)11-5-7-14(8-6-11)28-20-18(24)17(23)16(22)15(10-21)27-20/h2-9,15-18,20-24H,10H2,1H3/t15-,16-,17+,18+,20-/m1/s1
InChIKeyZNXDBEQDBIKFIS-PKRADWSKSA-N
MW406.46 g/mol
LogP1.03
Rot. Bonds5

About methyl 3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]benzoate

methyl 3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]benzoate (PubChem CID 67111391) has the molecular formula C20H22O7S and a molecular weight of 406.46 g/mol. Its IUPAC name is methyl 3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]benzoate
PubChem CID67111391
Molecular FormulaC20H22O7S
Molecular Weight406.46 g/mol
Exact Mass406.11
IUPAC Namemethyl 3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(S[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)c1
InChIInChI=1S/C20H22O7S/c1-26-19(25)13-4-2-3-12(9-13)11-5-7-14(8-6-11)28-20-18(24)17(23)16(22)15(10-21)27-20/h2-9,15-18,20-24H,10H2,1H3/t15-,16-,17+,18+,20-/m1/s1
InChIKeyZNXDBEQDBIKFIS-PKRADWSKSA-N
XLogP1.03
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]benzoate?
The IUPAC name of methyl 3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]benzoate (CID 67111391) is methyl 3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]benzoate.
What is the SMILES notation for methyl 3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]benzoate?
The canonical SMILES for methyl 3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]benzoate is COC(=O)c1cccc(-c2ccc(S[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)c1.
What is the InChIKey of methyl 3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]benzoate?
The InChIKey is ZNXDBEQDBIKFIS-PKRADWSKSA-N. The full InChI is InChI=1S/C20H22O7S/c1-26-19(25)13-4-2-3-12(9-13)11-5-7-14(8-6-11)28-20-18(24)17(23)16(22)15(10-21)27-20/h2-9,15-18,20-24H,10H2,1H3/t15-,16-,17+,18+,20-/m1/s1.
What are the key properties of methyl 3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]benzoate?
methyl 3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]benzoate has a molecular weight of 406.46 g/mol, XLogP of 1.03, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]benzoate is sourced from PubChem (CID 67111391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).