propyl 2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate

C16H22O9 — CID 54084062

IUPACpropyl 2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
SMILESCCCOC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O
InChIInChI=1S/C16H22O9/c1-2-5-23-15(22)9-4-3-8(6-10(9)18)24-16-14(21)13(20)12(19)11(7-17)25-16/h3-4,6,11-14,16-21H,2,5,7H2,1H3/t11-,12-,13+,14-,16-/m1/s1
InChIKeyMPDZMDLXYIGVRC-XYFZXANASA-N
MW358.34 g/mol
LogP-0.86
Rot. Bonds6

About propyl 2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate

propyl 2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate (PubChem CID 54084062) has the molecular formula C16H22O9 and a molecular weight of 358.34 g/mol. Its IUPAC name is propyl 2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate.

Molecular Properties

Compound Namepropyl 2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
PubChem CID54084062
Molecular FormulaC16H22O9
Molecular Weight358.34 g/mol
Exact Mass358.13
IUPAC Namepropyl 2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
SMILESCCCOC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O
InChIInChI=1S/C16H22O9/c1-2-5-23-15(22)9-4-3-8(6-10(9)18)24-16-14(21)13(20)12(19)11(7-17)25-16/h3-4,6,11-14,16-21H,2,5,7H2,1H3/t11-,12-,13+,14-,16-/m1/s1
InChIKeyMPDZMDLXYIGVRC-XYFZXANASA-N
XLogP-0.86
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 5-0.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze propyl 2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate with MolForge

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Related Compounds

butyl 2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 54392356
benzyl 2-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 177417595
1-[2-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-phenylethanone
CID 7514105
(E)-1-[2-hydroxy-4-[(2S,3R,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
CID 42607522
3-(4-hydroxyphenyl)-1-[2-hydroxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 157364076
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(3-hydroxy-4-pentan-3-ylphenoxy)oxane-3,4,5-triol
CID 23653938
3-(4-hydroxyphenyl)-1-[2-hydroxy-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
CID 162993473
(E)-3-(4-hydroxyphenyl)-1-[2-hydroxy-4-[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
CID 24721139
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol;methanol
CID 90002408
3-(3,4-dihydroxyphenyl)-1-[2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
CID 162871189
2-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 162908100
1-(3-chlorophenyl)-3-[2-hydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propane-1,3-dione
CID 52918131

Frequently Asked Questions

What is the IUPAC name of propyl 2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?
The IUPAC name of propyl 2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate (CID 54084062) is propyl 2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate.
What is the SMILES notation for propyl 2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?
The canonical SMILES for propyl 2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate is CCCOC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O.
What is the InChIKey of propyl 2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?
The InChIKey is MPDZMDLXYIGVRC-XYFZXANASA-N. The full InChI is InChI=1S/C16H22O9/c1-2-5-23-15(22)9-4-3-8(6-10(9)18)24-16-14(21)13(20)12(19)11(7-17)25-16/h3-4,6,11-14,16-21H,2,5,7H2,1H3/t11-,12-,13+,14-,16-/m1/s1.
What are the key properties of propyl 2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?
propyl 2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate has a molecular weight of 358.34 g/mol, XLogP of -0.86, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate is sourced from PubChem (CID 54084062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).