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

C34H28O21 — CID 11714751

IUPAC[(2S,4S,5R,6R)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILESO=C(OC[C@@H]1C[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)O1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C34H28O21/c35-16-1-11(2-17(36)25(16)43)30(47)51-10-15-9-24(53-31(48)12-3-18(37)26(44)19(38)4-12)29(54-32(49)13-5-20(39)27(45)21(40)6-13)34(52-15)55-33(50)14-7-22(41)28(46)23(42)8-14/h1-8,15,24,29,34-46H,9-10H2/t15-,24-,29+,34+/m0/s1
InChIKeyZORRUDOUJNTBEE-DEUGXURVSA-N
MW772.58 g/mol
LogP1.73
Rot. Bonds9

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

[(2S,4S,5R,6R)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate (PubChem CID 11714751) has the molecular formula C34H28O21 and a molecular weight of 772.58 g/mol. Its IUPAC name is [(2S,4S,5R,6R)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[(2S,4S,5R,6R)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
PubChem CID11714751
Molecular FormulaC34H28O21
Molecular Weight772.58 g/mol
Exact Mass772.11
IUPAC Name[(2S,4S,5R,6R)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILESO=C(OC[C@@H]1C[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)O1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C34H28O21/c35-16-1-11(2-17(36)25(16)43)30(47)51-10-15-9-24(53-31(48)12-3-18(37)26(44)19(38)4-12)29(54-32(49)13-5-20(39)27(45)21(40)6-13)34(52-15)55-33(50)14-7-22(41)28(46)23(42)8-14/h1-8,15,24,29,34-46H,9-10H2/t15-,24-,29+,34+/m0/s1
InChIKeyZORRUDOUJNTBEE-DEUGXURVSA-N
XLogP1.73
TPSA357.19 Ų
H-Bond Donors12
H-Bond Acceptors21
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.58
LogP ≤ 51.73
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1021

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 [(2S,4S,5R,6R)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate?
The IUPAC name of [(2S,4S,5R,6R)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate (CID 11714751) is [(2S,4S,5R,6R)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [(2S,4S,5R,6R)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate?
The canonical SMILES for [(2S,4S,5R,6R)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate is O=C(OC[C@@H]1C[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)O1)c1cc(O)c(O)c(O)c1.
What is the InChIKey of [(2S,4S,5R,6R)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate?
The InChIKey is ZORRUDOUJNTBEE-DEUGXURVSA-N. The full InChI is InChI=1S/C34H28O21/c35-16-1-11(2-17(36)25(16)43)30(47)51-10-15-9-24(53-31(48)12-3-18(37)26(44)19(38)4-12)29(54-32(49)13-5-20(39)27(45)21(40)6-13)34(52-15)55-33(50)14-7-22(41)28(46)23(42)8-14/h1-8,15,24,29,34-46H,9-10H2/t15-,24-,29+,34+/m0/s1.
What are the key properties of [(2S,4S,5R,6R)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate?
[(2S,4S,5R,6R)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate has a molecular weight of 772.58 g/mol, XLogP of 1.73, 9 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5R,6R)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 11714751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).