[(3R,6S)-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] hypoiodite;5-methoxy-2-methyl-4-phenylmethoxybenzoic acid

C23H29IO9 — CID 142600596

IUPAC[(3R,6S)-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] hypoiodite;5-methoxy-2-methyl-4-phenylmethoxybenzoic acid
SMILESCO[C@@H]1CC(OI)[C@H](O)C(CO)O1.COc1cc(C(=O)O)c(C)cc1OCc1ccccc1
InChIInChI=1S/C16H16O4.C7H13IO5/c1-11-8-15(14(19-2)9-13(11)16(17)18)20-10-12-6-4-3-5-7-12;1-11-6-2-4(13-8)7(10)5(3-9)12-6/h3-9H,10H2,1-2H3,(H,17,18);4-7,9-10H,2-3H2,1H3/t;4?,5?,6-,7-/m.0/s1
InChIKeyRPFQHLWUUGYOIT-PGAHTFGXSA-N
MW576.38 g/mol
LogP3.12
Rot. Bonds8

About [(3R,6S)-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] hypoiodite;5-methoxy-2-methyl-4-phenylmethoxybenzoic acid

[(3R,6S)-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] hypoiodite;5-methoxy-2-methyl-4-phenylmethoxybenzoic acid (PubChem CID 142600596) has the molecular formula C23H29IO9 and a molecular weight of 576.38 g/mol. Its IUPAC name is [(3R,6S)-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] hypoiodite;5-methoxy-2-methyl-4-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name[(3R,6S)-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] hypoiodite;5-methoxy-2-methyl-4-phenylmethoxybenzoic acid
PubChem CID142600596
Molecular FormulaC23H29IO9
Molecular Weight576.38 g/mol
Exact Mass576.09
IUPAC Name[(3R,6S)-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] hypoiodite;5-methoxy-2-methyl-4-phenylmethoxybenzoic acid
SMILESCO[C@@H]1CC(OI)[C@H](O)C(CO)O1.COc1cc(C(=O)O)c(C)cc1OCc1ccccc1
InChIInChI=1S/C16H16O4.C7H13IO5/c1-11-8-15(14(19-2)9-13(11)16(17)18)20-10-12-6-4-3-5-7-12;1-11-6-2-4(13-8)7(10)5(3-9)12-6/h3-9H,10H2,1-2H3,(H,17,18);4-7,9-10H,2-3H2,1H3/t;4?,5?,6-,7-/m.0/s1
InChIKeyRPFQHLWUUGYOIT-PGAHTFGXSA-N
XLogP3.12
TPSA123.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.38
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S)-5-methoxy-3-phenylmethoxyoxolan-2-yl]methanol
CID 70448323
benzyl [(2R,3S,5S)-2-(hydroxymethyl)-5-methoxyoxolan-3-yl] carbonate
CID 102329507
2-acetyl-4-methoxy-5-phenylmethoxybenzoic acid
CID 91863757
[(2S,3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-4-yl] 2-methoxy-6-methyl-4-phenylmethoxybenzenecarboperoxoate
CID 155162655
[3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyran-2-yl]methanol;methane;[6-methoxy-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 161169848
(2R,3R,5S)-5-methoxy-2-(phenylmethoxymethyl)oxolan-3-ol
CID 10977493
[(2R,3R,4S,6S)-3-acetyloxy-6-methoxy-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 70364158
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 3-methoxy-4-phenylmethoxybenzoate
CID 161168989
4-methoxy-3-phenylmethoxybenzamide
CID 22467475
2-(dimethylaminomethylideneamino)-4-methoxy-5-phenylmethoxybenzoic acid
CID 155235881
1-(2-hydroxy-4-methoxy-5-phenylmethoxyphenyl)ethanone
CID 14235165
(2R,3R,4R,6S)-6-[(2R,3R,4R,6S)-6-[(2R,3R,4R,6S)-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl]oxy-2-methyl-4-phenylmethoxyoxan-3-yl]oxy-2-methyl-4-phenylmethoxyoxan-3-ol
CID 102276288

Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] hypoiodite;5-methoxy-2-methyl-4-phenylmethoxybenzoic acid?
The IUPAC name of [(3R,6S)-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] hypoiodite;5-methoxy-2-methyl-4-phenylmethoxybenzoic acid (CID 142600596) is [(3R,6S)-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] hypoiodite;5-methoxy-2-methyl-4-phenylmethoxybenzoic acid.
What is the SMILES notation for [(3R,6S)-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] hypoiodite;5-methoxy-2-methyl-4-phenylmethoxybenzoic acid?
The canonical SMILES for [(3R,6S)-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] hypoiodite;5-methoxy-2-methyl-4-phenylmethoxybenzoic acid is CO[C@@H]1CC(OI)[C@H](O)C(CO)O1.COc1cc(C(=O)O)c(C)cc1OCc1ccccc1.
What is the InChIKey of [(3R,6S)-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] hypoiodite;5-methoxy-2-methyl-4-phenylmethoxybenzoic acid?
The InChIKey is RPFQHLWUUGYOIT-PGAHTFGXSA-N. The full InChI is InChI=1S/C16H16O4.C7H13IO5/c1-11-8-15(14(19-2)9-13(11)16(17)18)20-10-12-6-4-3-5-7-12;1-11-6-2-4(13-8)7(10)5(3-9)12-6/h3-9H,10H2,1-2H3,(H,17,18);4-7,9-10H,2-3H2,1H3/t;4?,5?,6-,7-/m.0/s1.
What are the key properties of [(3R,6S)-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] hypoiodite;5-methoxy-2-methyl-4-phenylmethoxybenzoic acid?
[(3R,6S)-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] hypoiodite;5-methoxy-2-methyl-4-phenylmethoxybenzoic acid has a molecular weight of 576.38 g/mol, XLogP of 3.12, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] hypoiodite;5-methoxy-2-methyl-4-phenylmethoxybenzoic acid is sourced from PubChem (CID 142600596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).