[(2R,3R,4S,5R,6R)-6-iodo-3,4,5-tris[(4-methoxybenzoyl)oxy]oxan-2-yl]methyl 4-methoxybenzoate

C38H35IO13 — CID 46188310

IUPAC[(2R,3R,4S,5R,6R)-6-iodo-3,4,5-tris[(4-methoxybenzoyl)oxy]oxan-2-yl]methyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC[C@H]2O[C@H](I)[C@H](OC(=O)c3ccc(OC)cc3)[C@@H](OC(=O)c3ccc(OC)cc3)[C@@H]2OC(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C38H35IO13/c1-44-26-13-5-22(6-14-26)35(40)48-21-30-31(50-36(41)23-7-15-27(45-2)16-8-23)32(51-37(42)24-9-17-28(46-3)18-10-24)33(34(39)49-30)52-38(43)25-11-19-29(47-4)20-12-25/h5-20,30-34H,21H2,1-4H3/t30-,31-,32+,33-,34+/m1/s1
InChIKeySLUCVHSZLBYZQF-RUOAZZEASA-N
MW826.59 g/mol
LogP5.71
Rot. Bonds13

About [(2R,3R,4S,5R,6R)-6-iodo-3,4,5-tris[(4-methoxybenzoyl)oxy]oxan-2-yl]methyl 4-methoxybenzoate

[(2R,3R,4S,5R,6R)-6-iodo-3,4,5-tris[(4-methoxybenzoyl)oxy]oxan-2-yl]methyl 4-methoxybenzoate (PubChem CID 46188310) has the molecular formula C38H35IO13 and a molecular weight of 826.59 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-iodo-3,4,5-tris[(4-methoxybenzoyl)oxy]oxan-2-yl]methyl 4-methoxybenzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-6-iodo-3,4,5-tris[(4-methoxybenzoyl)oxy]oxan-2-yl]methyl 4-methoxybenzoate
PubChem CID46188310
Molecular FormulaC38H35IO13
Molecular Weight826.59 g/mol
Exact Mass826.11
IUPAC Name[(2R,3R,4S,5R,6R)-6-iodo-3,4,5-tris[(4-methoxybenzoyl)oxy]oxan-2-yl]methyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC[C@H]2O[C@H](I)[C@H](OC(=O)c3ccc(OC)cc3)[C@@H](OC(=O)c3ccc(OC)cc3)[C@@H]2OC(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C38H35IO13/c1-44-26-13-5-22(6-14-26)35(40)48-21-30-31(50-36(41)23-7-15-27(45-2)16-8-23)32(51-37(42)24-9-17-28(46-3)18-10-24)33(34(39)49-30)52-38(43)25-11-19-29(47-4)20-12-25/h5-20,30-34H,21H2,1-4H3/t30-,31-,32+,33-,34+/m1/s1
InChIKeySLUCVHSZLBYZQF-RUOAZZEASA-N
XLogP5.71
TPSA151.35 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.59
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-iodooxan-2-yl]methyl benzoate
CID 10818537
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-methoxybenzoate
CID 122219984
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-(4-methoxyphenoxy)-3-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 101239848
[(3aR,5R,6R,7S,7aR)-2-(4-methoxyphenyl)-6,7-bis[(4-methylbenzoyl)oxy]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl 4-methylbenzoate
CID 101230821
[(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-6-hydroxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl benzoate
CID 171121872
[(2R,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995738
[(2R,3R,4S,5R,6S)-6-bromo-3,4,5-tris[(4-methylbenzoyl)oxy]oxan-2-yl]methyl 4-methylbenzoate
CID 134878301
[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[(3,4-dimethoxybenzoyl)oxy]oxan-2-yl]methyl 3,4-dimethoxybenzoate
CID 132916927
[(2R,3S,5S)-5-(4-methoxyphenyl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 11431092
[(2S,3S,4R,5S,6S)-3,4,5,6-tetrakis[(4-bromobenzoyl)oxy]oxan-2-yl]methyl 4-bromobenzoate
CID 10396383
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate
CID 11296334
[(2R,3S,4S,5S,6R)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 95198842

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-6-iodo-3,4,5-tris[(4-methoxybenzoyl)oxy]oxan-2-yl]methyl 4-methoxybenzoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-6-iodo-3,4,5-tris[(4-methoxybenzoyl)oxy]oxan-2-yl]methyl 4-methoxybenzoate (CID 46188310) is [(2R,3R,4S,5R,6R)-6-iodo-3,4,5-tris[(4-methoxybenzoyl)oxy]oxan-2-yl]methyl 4-methoxybenzoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-6-iodo-3,4,5-tris[(4-methoxybenzoyl)oxy]oxan-2-yl]methyl 4-methoxybenzoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-6-iodo-3,4,5-tris[(4-methoxybenzoyl)oxy]oxan-2-yl]methyl 4-methoxybenzoate is COc1ccc(C(=O)OC[C@H]2O[C@H](I)[C@H](OC(=O)c3ccc(OC)cc3)[C@@H](OC(=O)c3ccc(OC)cc3)[C@@H]2OC(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of [(2R,3R,4S,5R,6R)-6-iodo-3,4,5-tris[(4-methoxybenzoyl)oxy]oxan-2-yl]methyl 4-methoxybenzoate?
The InChIKey is SLUCVHSZLBYZQF-RUOAZZEASA-N. The full InChI is InChI=1S/C38H35IO13/c1-44-26-13-5-22(6-14-26)35(40)48-21-30-31(50-36(41)23-7-15-27(45-2)16-8-23)32(51-37(42)24-9-17-28(46-3)18-10-24)33(34(39)49-30)52-38(43)25-11-19-29(47-4)20-12-25/h5-20,30-34H,21H2,1-4H3/t30-,31-,32+,33-,34+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-6-iodo-3,4,5-tris[(4-methoxybenzoyl)oxy]oxan-2-yl]methyl 4-methoxybenzoate?
[(2R,3R,4S,5R,6R)-6-iodo-3,4,5-tris[(4-methoxybenzoyl)oxy]oxan-2-yl]methyl 4-methoxybenzoate has a molecular weight of 826.59 g/mol, XLogP of 5.71, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-6-iodo-3,4,5-tris[(4-methoxybenzoyl)oxy]oxan-2-yl]methyl 4-methoxybenzoate is sourced from PubChem (CID 46188310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).