[(2R,3R,4S,5S,6S)-3,4,5,6-tetrakis[(2,3,4-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 2,3,4-trihydroxybenzoate

C41H32O26 — CID 53339362

IUPAC[(2R,3R,4S,5S,6S)-3,4,5,6-tetrakis[(2,3,4-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 2,3,4-trihydroxybenzoate
SMILESO=C(OC[C@H]1O[C@@H](OC(=O)c2ccc(O)c(O)c2O)[C@@H](OC(=O)c2ccc(O)c(O)c2O)[C@@H](OC(=O)c2ccc(O)c(O)c2O)[C@@H]1OC(=O)c1ccc(O)c(O)c1O)c1ccc(O)c(O)c1O
InChIInChI=1S/C41H32O26/c42-17-6-1-12(23(47)28(17)52)36(57)62-11-22-33(64-37(58)13-2-7-18(43)29(53)24(13)48)34(65-38(59)14-3-8-19(44)30(54)25(14)49)35(66-39(60)15-4-9-20(45)31(55)26(15)50)41(63-22)67-40(61)16-5-10-21(46)32(56)27(16)51/h1-10,22,33-35,41-56H,11H2/t22-,33-,34+,35+,41+/m1/s1
InChIKeyOASOWVSDFOIYRU-IUGSOHPGSA-N
MW940.68 g/mol
LogP1.69
Rot. Bonds11

About [(2R,3R,4S,5S,6S)-3,4,5,6-tetrakis[(2,3,4-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 2,3,4-trihydroxybenzoate

[(2R,3R,4S,5S,6S)-3,4,5,6-tetrakis[(2,3,4-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 2,3,4-trihydroxybenzoate (PubChem CID 53339362) has the molecular formula C41H32O26 and a molecular weight of 940.68 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-3,4,5,6-tetrakis[(2,3,4-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 2,3,4-trihydroxybenzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-3,4,5,6-tetrakis[(2,3,4-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 2,3,4-trihydroxybenzoate
PubChem CID53339362
Molecular FormulaC41H32O26
Molecular Weight940.68 g/mol
Exact Mass940.12
IUPAC Name[(2R,3R,4S,5S,6S)-3,4,5,6-tetrakis[(2,3,4-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 2,3,4-trihydroxybenzoate
SMILESO=C(OC[C@H]1O[C@@H](OC(=O)c2ccc(O)c(O)c2O)[C@@H](OC(=O)c2ccc(O)c(O)c2O)[C@@H](OC(=O)c2ccc(O)c(O)c2O)[C@@H]1OC(=O)c1ccc(O)c(O)c1O)c1ccc(O)c(O)c1O
InChIInChI=1S/C41H32O26/c42-17-6-1-12(23(47)28(17)52)36(57)62-11-22-33(64-37(58)13-2-7-18(43)29(53)24(13)48)34(65-38(59)14-3-8-19(44)30(54)25(14)49)35(66-39(60)15-4-9-20(45)31(55)26(15)50)41(63-22)67-40(61)16-5-10-21(46)32(56)27(16)51/h1-10,22,33-35,41-56H,11H2/t22-,33-,34+,35+,41+/m1/s1
InChIKeyOASOWVSDFOIYRU-IUGSOHPGSA-N
XLogP1.69
TPSA444.18 Ų
H-Bond Donors15
H-Bond Acceptors26
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500940.68
LogP ≤ 51.69
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1026

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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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-3,4,5,6-tetrakis[(2,3,4-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 2,3,4-trihydroxybenzoate?
The IUPAC name of [(2R,3R,4S,5S,6S)-3,4,5,6-tetrakis[(2,3,4-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 2,3,4-trihydroxybenzoate (CID 53339362) is [(2R,3R,4S,5S,6S)-3,4,5,6-tetrakis[(2,3,4-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 2,3,4-trihydroxybenzoate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-3,4,5,6-tetrakis[(2,3,4-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 2,3,4-trihydroxybenzoate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-3,4,5,6-tetrakis[(2,3,4-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 2,3,4-trihydroxybenzoate is O=C(OC[C@H]1O[C@@H](OC(=O)c2ccc(O)c(O)c2O)[C@@H](OC(=O)c2ccc(O)c(O)c2O)[C@@H](OC(=O)c2ccc(O)c(O)c2O)[C@@H]1OC(=O)c1ccc(O)c(O)c1O)c1ccc(O)c(O)c1O.
What is the InChIKey of [(2R,3R,4S,5S,6S)-3,4,5,6-tetrakis[(2,3,4-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 2,3,4-trihydroxybenzoate?
The InChIKey is OASOWVSDFOIYRU-IUGSOHPGSA-N. The full InChI is InChI=1S/C41H32O26/c42-17-6-1-12(23(47)28(17)52)36(57)62-11-22-33(64-37(58)13-2-7-18(43)29(53)24(13)48)34(65-38(59)14-3-8-19(44)30(54)25(14)49)35(66-39(60)15-4-9-20(45)31(55)26(15)50)41(63-22)67-40(61)16-5-10-21(46)32(56)27(16)51/h1-10,22,33-35,41-56H,11H2/t22-,33-,34+,35+,41+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-3,4,5,6-tetrakis[(2,3,4-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 2,3,4-trihydroxybenzoate?
[(2R,3R,4S,5S,6S)-3,4,5,6-tetrakis[(2,3,4-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 2,3,4-trihydroxybenzoate has a molecular weight of 940.68 g/mol, XLogP of 1.69, 11 rotatable bonds, 15 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6S)-3,4,5,6-tetrakis[(2,3,4-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 2,3,4-trihydroxybenzoate is sourced from PubChem (CID 53339362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).