ethyl 4-hydroxy-3,5-bis[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]benzoate

C21H30O15 — CID 69018697

IUPACethyl 4-hydroxy-3,5-bis[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]benzoate
SMILESCCOC(=O)c1cc(OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(O)c(OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C21H30O15/c1-2-32-19(31)7-3-8(33-20-17(29)15(27)13(25)10(5-22)35-20)12(24)9(4-7)34-21-18(30)16(28)14(26)11(6-23)36-21/h3-4,10-11,13-18,20-30H,2,5-6H2,1H3/t10-,11-,13+,14+,15+,16+,17-,18-,20?,21?/m1/s1
InChIKeyCSBDLSSARXGFOQ-YFDOCHQXSA-N
MW522.46 g/mol
LogP-4.07
Rot. Bonds8

About ethyl 4-hydroxy-3,5-bis[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]benzoate

ethyl 4-hydroxy-3,5-bis[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]benzoate (PubChem CID 69018697) has the molecular formula C21H30O15 and a molecular weight of 522.46 g/mol. Its IUPAC name is ethyl 4-hydroxy-3,5-bis[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]benzoate.

Molecular Properties

Compound Nameethyl 4-hydroxy-3,5-bis[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]benzoate
PubChem CID69018697
Molecular FormulaC21H30O15
Molecular Weight522.46 g/mol
Exact Mass522.16
IUPAC Nameethyl 4-hydroxy-3,5-bis[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]benzoate
SMILESCCOC(=O)c1cc(OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(O)c(OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C21H30O15/c1-2-32-19(31)7-3-8(33-20-17(29)15(27)13(25)10(5-22)35-20)12(24)9(4-7)34-21-18(30)16(28)14(26)11(6-23)36-21/h3-4,10-11,13-18,20-30H,2,5-6H2,1H3/t10-,11-,13+,14+,15+,16+,17-,18-,20?,21?/m1/s1
InChIKeyCSBDLSSARXGFOQ-YFDOCHQXSA-N
XLogP-4.07
TPSA245.29 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500522.46
LogP ≤ 5-4.07
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

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Related Compounds

decyl 3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 54751916
1-[3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 71593490
2-(2,3-dihydroxy-5-methylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22266908
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-2-methoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
CID 86337936
[(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
3-ethoxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde
CID 22841405
[3,4,5-trihydroxy-6-(4-hydroxy-3,5-dimethoxybenzoyl)oxyoxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
CID 163071539
1-[3-methoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 928796
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 4-hydroxy-3,5-dimethoxybenzoate
CID 101166910
3-[4-hydroxy-3-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propyl acetate
CID 122214904
ethyl 2-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybenzoate
CID 71765492

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-3,5-bis[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]benzoate?
The IUPAC name of ethyl 4-hydroxy-3,5-bis[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]benzoate (CID 69018697) is ethyl 4-hydroxy-3,5-bis[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]benzoate.
What is the SMILES notation for ethyl 4-hydroxy-3,5-bis[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]benzoate?
The canonical SMILES for ethyl 4-hydroxy-3,5-bis[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]benzoate is CCOC(=O)c1cc(OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(O)c(OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1.
What is the InChIKey of ethyl 4-hydroxy-3,5-bis[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]benzoate?
The InChIKey is CSBDLSSARXGFOQ-YFDOCHQXSA-N. The full InChI is InChI=1S/C21H30O15/c1-2-32-19(31)7-3-8(33-20-17(29)15(27)13(25)10(5-22)35-20)12(24)9(4-7)34-21-18(30)16(28)14(26)11(6-23)36-21/h3-4,10-11,13-18,20-30H,2,5-6H2,1H3/t10-,11-,13+,14+,15+,16+,17-,18-,20?,21?/m1/s1.
What are the key properties of ethyl 4-hydroxy-3,5-bis[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]benzoate?
ethyl 4-hydroxy-3,5-bis[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]benzoate has a molecular weight of 522.46 g/mol, XLogP of -4.07, 8 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-3,5-bis[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]benzoate is sourced from PubChem (CID 69018697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).