[(2S,3S,4S,5R,6S)-2-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethoxy]-4-[3-oxo-3-(3,4,5-trihydroxyphenyl)propyl]-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate

C43H36O25 — CID 163749230

IUPAC[(2S,3S,4S,5R,6S)-2-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethoxy]-4-[3-oxo-3-(3,4,5-trihydroxyphenyl)propyl]-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate
SMILESO=C(CC[C@H]1[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OCC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C43H36O25/c44-20(14-3-21(45)32(56)22(46)4-14)2-1-19-37(65-39(61)16-7-25(49)34(58)26(50)8-16)42(64-13-31(55)15-5-23(47)33(57)24(48)6-15)68-43(67-41(63)18-11-29(53)36(60)30(54)12-18)38(19)66-40(62)17-9-27(51)35(59)28(52)10-17/h3-12,19,37-38,42-43,45-54,56-60H,1-2,13H2/t19-,37-,38+,42-,43+/m0/s1
InChIKeyLOOFDCFJSPKVTK-JXRVXGENSA-N
MW952.74 g/mol
LogP2.74
Rot. Bonds14

About [(2S,3S,4S,5R,6S)-2-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethoxy]-4-[3-oxo-3-(3,4,5-trihydroxyphenyl)propyl]-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate

[(2S,3S,4S,5R,6S)-2-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethoxy]-4-[3-oxo-3-(3,4,5-trihydroxyphenyl)propyl]-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate (PubChem CID 163749230) has the molecular formula C43H36O25 and a molecular weight of 952.74 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6S)-2-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethoxy]-4-[3-oxo-3-(3,4,5-trihydroxyphenyl)propyl]-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6S)-2-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethoxy]-4-[3-oxo-3-(3,4,5-trihydroxyphenyl)propyl]-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate
PubChem CID163749230
Molecular FormulaC43H36O25
Molecular Weight952.74 g/mol
Exact Mass952.15
IUPAC Name[(2S,3S,4S,5R,6S)-2-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethoxy]-4-[3-oxo-3-(3,4,5-trihydroxyphenyl)propyl]-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate
SMILESO=C(CC[C@H]1[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OCC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C43H36O25/c44-20(14-3-21(45)32(56)22(46)4-14)2-1-19-37(65-39(61)16-7-25(49)34(58)26(50)8-16)42(64-13-31(55)15-5-23(47)33(57)24(48)6-15)68-43(67-41(63)18-11-29(53)36(60)30(54)12-18)38(19)66-40(62)17-9-27(51)35(59)28(52)10-17/h3-12,19,37-38,42-43,45-54,56-60H,1-2,13H2/t19-,37-,38+,42-,43+/m0/s1
InChIKeyLOOFDCFJSPKVTK-JXRVXGENSA-N
XLogP2.74
TPSA434.95 Ų
H-Bond Donors15
H-Bond Acceptors25
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500952.74
LogP ≤ 52.74
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5R,6S)-2-methyl-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate
CID 11527881
[3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 18709973
[(6S)-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 163901118
[(2S,3S,4S,5R)-2-[2-hydroxy-1,3-dioxo-1,3-bis(3,4,5-trihydroxyphenyl)propan-2-yl]-3,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-4-yl] 3,4,5-trihydroxybenzoate
CID 141118966
[(2S,3S,4S,5R,6S)-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 162366981
[(2S,4S,5R,6R)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 11714751
[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[4-[2-[[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxy]acetyl]-2,6-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate
CID 162948162
[(3R,4R,5R)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate
CID 123535379
[(2S,3R,4S,5S,6S)-3,5-dihydroxy-4,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 92967419
[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6S)-4,5,6-tris[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]-3-[3-[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxyoxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate
CID 160900281
CID 175827657
CID 175827657
[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4,5-trihydroxybenzoate
CID 51432962

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6S)-2-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethoxy]-4-[3-oxo-3-(3,4,5-trihydroxyphenyl)propyl]-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate?
The IUPAC name of [(2S,3S,4S,5R,6S)-2-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethoxy]-4-[3-oxo-3-(3,4,5-trihydroxyphenyl)propyl]-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate (CID 163749230) is [(2S,3S,4S,5R,6S)-2-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethoxy]-4-[3-oxo-3-(3,4,5-trihydroxyphenyl)propyl]-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [(2S,3S,4S,5R,6S)-2-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethoxy]-4-[3-oxo-3-(3,4,5-trihydroxyphenyl)propyl]-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate?
The canonical SMILES for [(2S,3S,4S,5R,6S)-2-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethoxy]-4-[3-oxo-3-(3,4,5-trihydroxyphenyl)propyl]-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate is O=C(CC[C@H]1[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OCC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1.
What is the InChIKey of [(2S,3S,4S,5R,6S)-2-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethoxy]-4-[3-oxo-3-(3,4,5-trihydroxyphenyl)propyl]-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate?
The InChIKey is LOOFDCFJSPKVTK-JXRVXGENSA-N. The full InChI is InChI=1S/C43H36O25/c44-20(14-3-21(45)32(56)22(46)4-14)2-1-19-37(65-39(61)16-7-25(49)34(58)26(50)8-16)42(64-13-31(55)15-5-23(47)33(57)24(48)6-15)68-43(67-41(63)18-11-29(53)36(60)30(54)12-18)38(19)66-40(62)17-9-27(51)35(59)28(52)10-17/h3-12,19,37-38,42-43,45-54,56-60H,1-2,13H2/t19-,37-,38+,42-,43+/m0/s1.
What are the key properties of [(2S,3S,4S,5R,6S)-2-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethoxy]-4-[3-oxo-3-(3,4,5-trihydroxyphenyl)propyl]-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate?
[(2S,3S,4S,5R,6S)-2-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethoxy]-4-[3-oxo-3-(3,4,5-trihydroxyphenyl)propyl]-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate has a molecular weight of 952.74 g/mol, XLogP of 2.74, 14 rotatable bonds, 15 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R,6S)-2-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethoxy]-4-[3-oxo-3-(3,4,5-trihydroxyphenyl)propyl]-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 163749230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).