[(1R,2R,3S,4R,5R)-3,4-bis[(2-iodo-3,4,5-trimethoxybenzoyl)oxy]-6,8-dioxabicyclo[3.2.1]octan-2-yl] 2-iodo-3,4,5-trimethoxybenzoate

C36H37I3O17 — CID 10796278

IUPAC[(1R,2R,3S,4R,5R)-3,4-bis[(2-iodo-3,4,5-trimethoxybenzoyl)oxy]-6,8-dioxabicyclo[3.2.1]octan-2-yl] 2-iodo-3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)O[C@@H]2[C@@H](OC(=O)c3cc(OC)c(OC)c(OC)c3I)[C@@H]3OC[C@@H](O3)[C@H]2OC(=O)c2cc(OC)c(OC)c(OC)c2I)c(I)c(OC)c1OC
InChIInChI=1S/C36H37I3O17/c1-43-17-10-14(21(37)28(49-7)24(17)46-4)33(40)54-27-20-13-52-36(53-20)32(56-35(42)16-12-19(45-3)26(48-6)30(51-9)23(16)39)31(27)55-34(41)15-11-18(44-2)25(47-5)29(50-8)22(15)38/h10-12,20,27,31-32,36H,13H2,1-9H3/t20-,27-,31+,32-,36-/m1/s1
InChIKeyFROMEZFERUUUGX-JPVBVBIGSA-N
MW1122.39 g/mol
LogP5.31
Rot. Bonds15

About [(1R,2R,3S,4R,5R)-3,4-bis[(2-iodo-3,4,5-trimethoxybenzoyl)oxy]-6,8-dioxabicyclo[3.2.1]octan-2-yl] 2-iodo-3,4,5-trimethoxybenzoate

[(1R,2R,3S,4R,5R)-3,4-bis[(2-iodo-3,4,5-trimethoxybenzoyl)oxy]-6,8-dioxabicyclo[3.2.1]octan-2-yl] 2-iodo-3,4,5-trimethoxybenzoate (PubChem CID 10796278) has the molecular formula C36H37I3O17 and a molecular weight of 1122.39 g/mol. Its IUPAC name is [(1R,2R,3S,4R,5R)-3,4-bis[(2-iodo-3,4,5-trimethoxybenzoyl)oxy]-6,8-dioxabicyclo[3.2.1]octan-2-yl] 2-iodo-3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[(1R,2R,3S,4R,5R)-3,4-bis[(2-iodo-3,4,5-trimethoxybenzoyl)oxy]-6,8-dioxabicyclo[3.2.1]octan-2-yl] 2-iodo-3,4,5-trimethoxybenzoate
PubChem CID10796278
Molecular FormulaC36H37I3O17
Molecular Weight1122.39 g/mol
Exact Mass1121.92
IUPAC Name[(1R,2R,3S,4R,5R)-3,4-bis[(2-iodo-3,4,5-trimethoxybenzoyl)oxy]-6,8-dioxabicyclo[3.2.1]octan-2-yl] 2-iodo-3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)O[C@@H]2[C@@H](OC(=O)c3cc(OC)c(OC)c(OC)c3I)[C@@H]3OC[C@@H](O3)[C@H]2OC(=O)c2cc(OC)c(OC)c(OC)c2I)c(I)c(OC)c1OC
InChIInChI=1S/C36H37I3O17/c1-43-17-10-14(21(37)28(49-7)24(17)46-4)33(40)54-27-20-13-52-36(53-20)32(56-35(42)16-12-19(45-3)26(48-6)30(51-9)23(16)39)31(27)55-34(41)15-11-18(44-2)25(47-5)29(50-8)22(15)38/h10-12,20,27,31-32,36H,13H2,1-9H3/t20-,27-,31+,32-,36-/m1/s1
InChIKeyFROMEZFERUUUGX-JPVBVBIGSA-N
XLogP5.31
TPSA180.43 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001122.39
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze [(1R,2R,3S,4R,5R)-3,4-bis[(2-iodo-3,4,5-trimethoxybenzoyl)oxy]-6,8-dioxabicyclo[3.2.1]octan-2-yl] 2-iodo-3,4,5-trimethoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4R,5R)-3,4-bis[(2-iodo-3,4,5-trimethoxybenzoyl)oxy]-6,8-dioxabicyclo[3.2.1]octan-2-yl] 2-iodo-3,4,5-trimethoxybenzoate?
The IUPAC name of [(1R,2R,3S,4R,5R)-3,4-bis[(2-iodo-3,4,5-trimethoxybenzoyl)oxy]-6,8-dioxabicyclo[3.2.1]octan-2-yl] 2-iodo-3,4,5-trimethoxybenzoate (CID 10796278) is [(1R,2R,3S,4R,5R)-3,4-bis[(2-iodo-3,4,5-trimethoxybenzoyl)oxy]-6,8-dioxabicyclo[3.2.1]octan-2-yl] 2-iodo-3,4,5-trimethoxybenzoate.
What is the SMILES notation for [(1R,2R,3S,4R,5R)-3,4-bis[(2-iodo-3,4,5-trimethoxybenzoyl)oxy]-6,8-dioxabicyclo[3.2.1]octan-2-yl] 2-iodo-3,4,5-trimethoxybenzoate?
The canonical SMILES for [(1R,2R,3S,4R,5R)-3,4-bis[(2-iodo-3,4,5-trimethoxybenzoyl)oxy]-6,8-dioxabicyclo[3.2.1]octan-2-yl] 2-iodo-3,4,5-trimethoxybenzoate is COc1cc(C(=O)O[C@@H]2[C@@H](OC(=O)c3cc(OC)c(OC)c(OC)c3I)[C@@H]3OC[C@@H](O3)[C@H]2OC(=O)c2cc(OC)c(OC)c(OC)c2I)c(I)c(OC)c1OC.
What is the InChIKey of [(1R,2R,3S,4R,5R)-3,4-bis[(2-iodo-3,4,5-trimethoxybenzoyl)oxy]-6,8-dioxabicyclo[3.2.1]octan-2-yl] 2-iodo-3,4,5-trimethoxybenzoate?
The InChIKey is FROMEZFERUUUGX-JPVBVBIGSA-N. The full InChI is InChI=1S/C36H37I3O17/c1-43-17-10-14(21(37)28(49-7)24(17)46-4)33(40)54-27-20-13-52-36(53-20)32(56-35(42)16-12-19(45-3)26(48-6)30(51-9)23(16)39)31(27)55-34(41)15-11-18(44-2)25(47-5)29(50-8)22(15)38/h10-12,20,27,31-32,36H,13H2,1-9H3/t20-,27-,31+,32-,36-/m1/s1.
What are the key properties of [(1R,2R,3S,4R,5R)-3,4-bis[(2-iodo-3,4,5-trimethoxybenzoyl)oxy]-6,8-dioxabicyclo[3.2.1]octan-2-yl] 2-iodo-3,4,5-trimethoxybenzoate?
[(1R,2R,3S,4R,5R)-3,4-bis[(2-iodo-3,4,5-trimethoxybenzoyl)oxy]-6,8-dioxabicyclo[3.2.1]octan-2-yl] 2-iodo-3,4,5-trimethoxybenzoate has a molecular weight of 1122.39 g/mol, XLogP of 5.31, 15 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4R,5R)-3,4-bis[(2-iodo-3,4,5-trimethoxybenzoyl)oxy]-6,8-dioxabicyclo[3.2.1]octan-2-yl] 2-iodo-3,4,5-trimethoxybenzoate is sourced from PubChem (CID 10796278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).