[(3S,4R,5R,6S)-3,4,5-tribenzoyloxy-6-(iodomethyl)-2-methoxyoxan-2-yl]methyl benzoate

C36H31IO10 — CID 18632083

IUPAC[(3S,4R,5R,6S)-3,4,5-tribenzoyloxy-6-(iodomethyl)-2-methoxyoxan-2-yl]methyl benzoate
SMILESCOC1(COC(=O)c2ccccc2)O[C@H](CI)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C36H31IO10/c1-42-36(23-43-32(38)24-14-6-2-7-15-24)31(46-35(41)27-20-12-5-13-21-27)30(45-34(40)26-18-10-4-11-19-26)29(28(22-37)47-36)44-33(39)25-16-8-3-9-17-25/h2-21,28-31H,22-23H2,1H3/t28-,29+,30-,31+,36?/m1/s1
InChIKeyYHVBDZQHHBJZKQ-NFNAJPNSSA-N
MW750.54 g/mol
LogP5.70
Rot. Bonds11

About [(3S,4R,5R,6S)-3,4,5-tribenzoyloxy-6-(iodomethyl)-2-methoxyoxan-2-yl]methyl benzoate

[(3S,4R,5R,6S)-3,4,5-tribenzoyloxy-6-(iodomethyl)-2-methoxyoxan-2-yl]methyl benzoate (PubChem CID 18632083) has the molecular formula C36H31IO10 and a molecular weight of 750.54 g/mol. Its IUPAC name is [(3S,4R,5R,6S)-3,4,5-tribenzoyloxy-6-(iodomethyl)-2-methoxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(3S,4R,5R,6S)-3,4,5-tribenzoyloxy-6-(iodomethyl)-2-methoxyoxan-2-yl]methyl benzoate
PubChem CID18632083
Molecular FormulaC36H31IO10
Molecular Weight750.54 g/mol
Exact Mass750.10
IUPAC Name[(3S,4R,5R,6S)-3,4,5-tribenzoyloxy-6-(iodomethyl)-2-methoxyoxan-2-yl]methyl benzoate
SMILESCOC1(COC(=O)c2ccccc2)O[C@H](CI)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C36H31IO10/c1-42-36(23-43-32(38)24-14-6-2-7-15-24)31(46-35(41)27-20-12-5-13-21-27)30(45-34(40)26-18-10-4-11-19-26)29(28(22-37)47-36)44-33(39)25-16-8-3-9-17-25/h2-21,28-31H,22-23H2,1H3/t28-,29+,30-,31+,36?/m1/s1
InChIKeyYHVBDZQHHBJZKQ-NFNAJPNSSA-N
XLogP5.70
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.54
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

[(3S,4R,5R)-3,4,5-tribenzoyloxy-2-methoxyoxan-2-yl]methyl benzoate
CID 91284677
[(3R,4S,6R)-3,4,5-tribenzoyloxy-6-[(2R,3R,5R)-3,4-dibenzoyloxy-2,5-bis(benzoyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 88591087
[(2R,3S,4R,5R)-3,4,5-tribenzoyloxy-2-methyloxolan-2-yl]methyl benzoate
CID 89495395
[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-2-(iodomethyl)-6-methoxyoxan-3-yl] benzoate
CID 131884606
[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)-5-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxolan-2-yl]methyl benzoate
CID 102521828
[(2S,3R,4S)-4-fluoro-2-(iodomethyl)-2-methoxy-5-methyloxolan-3-yl] benzoate
CID 163578784
[(2R,3S,4R)-3,4-dibenzoyloxy-2-ethenyl-5-methoxyoxolan-2-yl]methyl benzoate
CID 10815303
(3,4,5-tribenzoyloxy-6-bromo-6-carbamoyloxan-2-yl)methyl benzoate
CID 85352243
[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-hydroxy-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 101395080
[(2R,3S,4R,5R)-3,4,5-tribenzoyloxy-2-(2-phenylethoxy)oxan-2-yl]methyl benzoate
CID 132991465
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-bromo-6-cyanooxan-2-yl]methyl benzoate
CID 11399745
(3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolane-2-carboxylic acid
CID 69165848

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R,6S)-3,4,5-tribenzoyloxy-6-(iodomethyl)-2-methoxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(3S,4R,5R,6S)-3,4,5-tribenzoyloxy-6-(iodomethyl)-2-methoxyoxan-2-yl]methyl benzoate (CID 18632083) is [(3S,4R,5R,6S)-3,4,5-tribenzoyloxy-6-(iodomethyl)-2-methoxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(3S,4R,5R,6S)-3,4,5-tribenzoyloxy-6-(iodomethyl)-2-methoxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(3S,4R,5R,6S)-3,4,5-tribenzoyloxy-6-(iodomethyl)-2-methoxyoxan-2-yl]methyl benzoate is COC1(COC(=O)c2ccccc2)O[C@H](CI)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(3S,4R,5R,6S)-3,4,5-tribenzoyloxy-6-(iodomethyl)-2-methoxyoxan-2-yl]methyl benzoate?
The InChIKey is YHVBDZQHHBJZKQ-NFNAJPNSSA-N. The full InChI is InChI=1S/C36H31IO10/c1-42-36(23-43-32(38)24-14-6-2-7-15-24)31(46-35(41)27-20-12-5-13-21-27)30(45-34(40)26-18-10-4-11-19-26)29(28(22-37)47-36)44-33(39)25-16-8-3-9-17-25/h2-21,28-31H,22-23H2,1H3/t28-,29+,30-,31+,36?/m1/s1.
What are the key properties of [(3S,4R,5R,6S)-3,4,5-tribenzoyloxy-6-(iodomethyl)-2-methoxyoxan-2-yl]methyl benzoate?
[(3S,4R,5R,6S)-3,4,5-tribenzoyloxy-6-(iodomethyl)-2-methoxyoxan-2-yl]methyl benzoate has a molecular weight of 750.54 g/mol, XLogP of 5.70, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R,6S)-3,4,5-tribenzoyloxy-6-(iodomethyl)-2-methoxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 18632083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).