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

C19H28O9 — CID 22880327

IUPAC3-methylpentyl 5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
SMILESCCC(C)CCOC(=O)c1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H28O9/c1-3-10(2)6-7-26-18(25)12-8-11(21)4-5-13(12)27-19-17(24)16(23)15(22)14(9-20)28-19/h4-5,8,10,14-17,19-24H,3,6-7,9H2,1-2H3/t10?,14-,15-,16+,17-,19-/m1/s1
InChIKeyDMXVZYPHZYUEKU-XOZGNOQFSA-N
MW400.42 g/mol
LogP0.16
Rot. Bonds8

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

3-methylpentyl 5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate (PubChem CID 22880327) has the molecular formula C19H28O9 and a molecular weight of 400.42 g/mol. Its IUPAC name is 3-methylpentyl 5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate.

Molecular Properties

Compound Name3-methylpentyl 5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
PubChem CID22880327
Molecular FormulaC19H28O9
Molecular Weight400.42 g/mol
Exact Mass400.17
IUPAC Name3-methylpentyl 5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
SMILESCCC(C)CCOC(=O)c1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H28O9/c1-3-10(2)6-7-26-18(25)12-8-11(21)4-5-13(12)27-19-17(24)16(23)15(22)14(9-20)28-19/h4-5,8,10,14-17,19-24H,3,6-7,9H2,1-2H3/t10?,14-,15-,16+,17-,19-/m1/s1
InChIKeyDMXVZYPHZYUEKU-XOZGNOQFSA-N
XLogP0.16
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 50.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

pentan-3-yl 5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 22880331
pentan-2-yl 5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 22880324
heptan-2-yl 5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 22880317
2-methylpentan-2-yl 5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 22880321
methyl 5-hydroxy-2-[[5-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]benzoate
CID 85070420
methyl 4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 69122434
1-[4-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 78171443
(3S,4S)-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70943555
propyl 2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 54084062
butyl 2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 54392356
5-hydroxy-2-[[5-hydroxy-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]benzoic acid
CID 163014337
butyl 2-[5-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetate
CID 162855179

Frequently Asked Questions

What is the IUPAC name of 3-methylpentyl 5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?
The IUPAC name of 3-methylpentyl 5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate (CID 22880327) is 3-methylpentyl 5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate.
What is the SMILES notation for 3-methylpentyl 5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?
The canonical SMILES for 3-methylpentyl 5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate is CCC(C)CCOC(=O)c1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 3-methylpentyl 5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?
The InChIKey is DMXVZYPHZYUEKU-XOZGNOQFSA-N. The full InChI is InChI=1S/C19H28O9/c1-3-10(2)6-7-26-18(25)12-8-11(21)4-5-13(12)27-19-17(24)16(23)15(22)14(9-20)28-19/h4-5,8,10,14-17,19-24H,3,6-7,9H2,1-2H3/t10?,14-,15-,16+,17-,19-/m1/s1.
What are the key properties of 3-methylpentyl 5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?
3-methylpentyl 5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate has a molecular weight of 400.42 g/mol, XLogP of 0.16, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpentyl 5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate is sourced from PubChem (CID 22880327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).