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

C20H22O8 — CID 56674552

IUPACmethyl 4-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)cc1
InChIInChI=1S/C20H22O8/c1-26-19(25)13-4-2-11(3-5-13)12-6-8-14(9-7-12)27-20-18(24)17(23)16(22)15(10-21)28-20/h2-9,15-18,20-24H,10H2,1H3
InChIKeyMHSXVUJORQQJOJ-UHFFFAOYSA-N
MW390.39 g/mol
LogP0.32
Rot. Bonds5

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

methyl 4-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate (PubChem CID 56674552) has the molecular formula C20H22O8 and a molecular weight of 390.39 g/mol. Its IUPAC name is methyl 4-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate
PubChem CID56674552
Molecular FormulaC20H22O8
Molecular Weight390.39 g/mol
Exact Mass390.13
IUPAC Namemethyl 4-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)cc1
InChIInChI=1S/C20H22O8/c1-26-19(25)13-4-2-11(3-5-13)12-6-8-14(9-7-12)27-20-18(24)17(23)16(22)15(10-21)28-20/h2-9,15-18,20-24H,10H2,1H3
InChIKeyMHSXVUJORQQJOJ-UHFFFAOYSA-N
XLogP0.32
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 5-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxylate
CID 46838770
(3S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol
CID 134423364
methyl 4-[3,5-dichloro-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate
CID 70933925
methyl 4-[4-chloro-3-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate
CID 118180539
methyl 4-[3,5-dichloro-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate
CID 67255706
1-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 91496230
4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 51694320
methyl 4-[3-cyclopropyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate
CID 71467365
1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 4872984
1-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 40535908
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-(4-hydroxyphenyl)phenoxy]oxane-3,4,5-triol
CID 46838355
(3S,4R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 146852325

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate?
The IUPAC name of methyl 4-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate (CID 56674552) is methyl 4-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate.
What is the SMILES notation for methyl 4-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate?
The canonical SMILES for methyl 4-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate is COC(=O)c1ccc(-c2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)cc1.
What is the InChIKey of methyl 4-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate?
The InChIKey is MHSXVUJORQQJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O8/c1-26-19(25)13-4-2-11(3-5-13)12-6-8-14(9-7-12)27-20-18(24)17(23)16(22)15(10-21)28-20/h2-9,15-18,20-24H,10H2,1H3.
What are the key properties of methyl 4-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate?
methyl 4-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate has a molecular weight of 390.39 g/mol, XLogP of 0.32, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate is sourced from PubChem (CID 56674552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).