[(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(2-iodo-3,4,5-trimethoxybenzoyl)oxyethyl] 2-iodo-3,4,5-trimethoxybenzoate

C36H40I2O14 — CID 10724569

IUPAC[(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(2-iodo-3,4,5-trimethoxybenzoyl)oxyethyl] 2-iodo-3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OC[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2I)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc2ccccc2)c(I)c(OC)c1OC
InChIInChI=1S/C36H40I2O14/c1-36(2)51-32-31(47-16-18-12-10-9-11-13-18)28(50-35(32)52-36)23(49-34(40)20-15-22(42-4)27(44-6)30(46-8)25(20)38)17-48-33(39)19-14-21(41-3)26(43-5)29(45-7)24(19)37/h9-15,23,28,31-32,35H,16-17H2,1-8H3/t23-,28-,31+,32-,35-/m1/s1
InChIKeyUXZASHAEZJQEOD-WKNVWLSISA-N
MW950.51 g/mol
LogP5.79
Rot. Bonds15

About [(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(2-iodo-3,4,5-trimethoxybenzoyl)oxyethyl] 2-iodo-3,4,5-trimethoxybenzoate

[(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(2-iodo-3,4,5-trimethoxybenzoyl)oxyethyl] 2-iodo-3,4,5-trimethoxybenzoate (PubChem CID 10724569) has the molecular formula C36H40I2O14 and a molecular weight of 950.51 g/mol. Its IUPAC name is [(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(2-iodo-3,4,5-trimethoxybenzoyl)oxyethyl] 2-iodo-3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(2-iodo-3,4,5-trimethoxybenzoyl)oxyethyl] 2-iodo-3,4,5-trimethoxybenzoate
PubChem CID10724569
Molecular FormulaC36H40I2O14
Molecular Weight950.51 g/mol
Exact Mass950.05
IUPAC Name[(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(2-iodo-3,4,5-trimethoxybenzoyl)oxyethyl] 2-iodo-3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OC[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2I)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc2ccccc2)c(I)c(OC)c1OC
InChIInChI=1S/C36H40I2O14/c1-36(2)51-32-31(47-16-18-12-10-9-11-13-18)28(50-35(32)52-36)23(49-34(40)20-15-22(42-4)27(44-6)30(46-8)25(20)38)17-48-33(39)19-14-21(41-3)26(43-5)29(45-7)24(19)37/h9-15,23,28,31-32,35H,16-17H2,1-8H3/t23-,28-,31+,32-,35-/m1/s1
InChIKeyUXZASHAEZJQEOD-WKNVWLSISA-N
XLogP5.79
TPSA144.90 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500950.51
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(2-iodo-3,4,5-trimethoxybenzoyl)oxyethyl] 2-iodo-3,4,5-trimethoxybenzoate with MolForge

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Related Compounds

[(2S)-2-[(3aR,5S,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] benzoate
CID 89152077
methyl 2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-hydroxyacetate
CID 13292453
methyl (3R)-3-[(3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-formyloxypropanoate
CID 11057992
(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methoxyethanamine
CID 22815277
(1S)-1-[(3aR,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol
CID 159325114
(3R)-3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3-dihydroxy-1-trimethylsilylpropan-1-one
CID 101084288
(1S)-1-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxyethanol
CID 101047701
[(1S)-1-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-trimethylphosphaniumylethyl] sulfate
CID 11744381
(3aR,5R,6S,6aR)-6-[(4-methoxyphenyl)methoxy]-5-[(1R)-1-[(4-methoxyphenyl)methoxy]-2-phenylmethoxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11071701
(3aR,5R,6S,6aR)-5-[(1R)-2-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11813327
(3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-methoxyphenyl)propanoic acid
CID 11590003
(1R)-1-[(3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-yn-1-ol
CID 11109943

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(2-iodo-3,4,5-trimethoxybenzoyl)oxyethyl] 2-iodo-3,4,5-trimethoxybenzoate?
The IUPAC name of [(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(2-iodo-3,4,5-trimethoxybenzoyl)oxyethyl] 2-iodo-3,4,5-trimethoxybenzoate (CID 10724569) is [(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(2-iodo-3,4,5-trimethoxybenzoyl)oxyethyl] 2-iodo-3,4,5-trimethoxybenzoate.
What is the SMILES notation for [(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(2-iodo-3,4,5-trimethoxybenzoyl)oxyethyl] 2-iodo-3,4,5-trimethoxybenzoate?
The canonical SMILES for [(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(2-iodo-3,4,5-trimethoxybenzoyl)oxyethyl] 2-iodo-3,4,5-trimethoxybenzoate is COc1cc(C(=O)OC[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2I)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc2ccccc2)c(I)c(OC)c1OC.
What is the InChIKey of [(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(2-iodo-3,4,5-trimethoxybenzoyl)oxyethyl] 2-iodo-3,4,5-trimethoxybenzoate?
The InChIKey is UXZASHAEZJQEOD-WKNVWLSISA-N. The full InChI is InChI=1S/C36H40I2O14/c1-36(2)51-32-31(47-16-18-12-10-9-11-13-18)28(50-35(32)52-36)23(49-34(40)20-15-22(42-4)27(44-6)30(46-8)25(20)38)17-48-33(39)19-14-21(41-3)26(43-5)29(45-7)24(19)37/h9-15,23,28,31-32,35H,16-17H2,1-8H3/t23-,28-,31+,32-,35-/m1/s1.
What are the key properties of [(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(2-iodo-3,4,5-trimethoxybenzoyl)oxyethyl] 2-iodo-3,4,5-trimethoxybenzoate?
[(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(2-iodo-3,4,5-trimethoxybenzoyl)oxyethyl] 2-iodo-3,4,5-trimethoxybenzoate has a molecular weight of 950.51 g/mol, XLogP of 5.79, 15 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(2-iodo-3,4,5-trimethoxybenzoyl)oxyethyl] 2-iodo-3,4,5-trimethoxybenzoate is sourced from PubChem (CID 10724569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).