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

C23H36O10 — CID 54751916

IUPACdecyl 3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
SMILESCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C23H36O10/c1-2-3-4-5-6-7-8-9-10-31-22(30)14-11-15(25)18(26)16(12-14)32-23-21(29)20(28)19(27)17(13-24)33-23/h11-12,17,19-21,23-29H,2-10,13H2,1H3/t17-,19-,20+,21-,23-/m1/s1
InChIKeyRVXFIUFQWHTXMK-OXUVVOBNSA-N
MW472.53 g/mol
LogP1.57
Rot. Bonds13

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

decyl 3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate (PubChem CID 54751916) has the molecular formula C23H36O10 and a molecular weight of 472.53 g/mol. Its IUPAC name is decyl 3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate.

Molecular Properties

Compound Namedecyl 3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
PubChem CID54751916
Molecular FormulaC23H36O10
Molecular Weight472.53 g/mol
Exact Mass472.23
IUPAC Namedecyl 3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
SMILESCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C23H36O10/c1-2-3-4-5-6-7-8-9-10-31-22(30)14-11-15(25)18(26)16(12-14)32-23-21(29)20(28)19(27)17(13-24)33-23/h11-12,17,19-21,23-29H,2-10,13H2,1H3/t17-,19-,20+,21-,23-/m1/s1
InChIKeyRVXFIUFQWHTXMK-OXUVVOBNSA-N
XLogP1.57
TPSA166.14 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.53
LogP ≤ 51.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,4S,5R,6S)-6-(2,3-dihydroxy-5-octoxycarbonylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 54752109
ethyl 4-hydroxy-3,5-bis[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]benzoate
CID 69018697
1-[3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 71593490
nonacosyl 3,4,5-trihydroxybenzoate
CID 155658410
butyl 2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 54392356
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4,5-trihydroxybenzoate
CID 10426862
[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4,5-trihydroxybenzoate
CID 51432962
dodecan-1-ol;dodecyl 3,4,5-trihydroxybenzoate
CID 142060998
2-(2,3-dihydroxy-5-methylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22266908
(2S,3R,4S,5R,6R)-2-(4-hexoxy-2,3,6-trimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10046424
(2R,3R,4S,5R,6R)-2-(4-hexoxy-2,3,6-trimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10000931
(2S,3R,4S,5S,6R)-2-(4-decoxy-2,3,6-trimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10321753

Frequently Asked Questions

What is the IUPAC name of decyl 3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?
The IUPAC name of decyl 3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate (CID 54751916) is decyl 3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate.
What is the SMILES notation for decyl 3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?
The canonical SMILES for decyl 3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate is CCCCCCCCCCOC(=O)c1cc(O)c(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1.
What is the InChIKey of decyl 3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?
The InChIKey is RVXFIUFQWHTXMK-OXUVVOBNSA-N. The full InChI is InChI=1S/C23H36O10/c1-2-3-4-5-6-7-8-9-10-31-22(30)14-11-15(25)18(26)16(12-14)32-23-21(29)20(28)19(27)17(13-24)33-23/h11-12,17,19-21,23-29H,2-10,13H2,1H3/t17-,19-,20+,21-,23-/m1/s1.
What are the key properties of decyl 3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?
decyl 3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate has a molecular weight of 472.53 g/mol, XLogP of 1.57, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate is sourced from PubChem (CID 54751916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).