methyl (2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(3-hydroxy-5-iodophenoxy)oxane-2-carboxylate

C19H21IO11 — CID 95710392

IUPACmethyl (2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(3-hydroxy-5-iodophenoxy)oxane-2-carboxylate
SMILESCOC(=O)[C@@H]1O[C@H](Oc2cc(O)cc(I)c2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C19H21IO11/c1-8(21)27-14-15(28-9(2)22)17(29-10(3)23)19(31-16(14)18(25)26-4)30-13-6-11(20)5-12(24)7-13/h5-7,14-17,19,24H,1-4H3/t14-,15-,16-,17-,19+/m1/s1
InChIKeyOASKASZRFUXVAA-VDCDIQELSA-N
MW552.27 g/mol
LogP1.07
Rot. Bonds6

About methyl (2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(3-hydroxy-5-iodophenoxy)oxane-2-carboxylate

methyl (2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(3-hydroxy-5-iodophenoxy)oxane-2-carboxylate (PubChem CID 95710392) has the molecular formula C19H21IO11 and a molecular weight of 552.27 g/mol. Its IUPAC name is methyl (2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(3-hydroxy-5-iodophenoxy)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(3-hydroxy-5-iodophenoxy)oxane-2-carboxylate
PubChem CID95710392
Molecular FormulaC19H21IO11
Molecular Weight552.27 g/mol
Exact Mass552.01
IUPAC Namemethyl (2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(3-hydroxy-5-iodophenoxy)oxane-2-carboxylate
SMILESCOC(=O)[C@@H]1O[C@H](Oc2cc(O)cc(I)c2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C19H21IO11/c1-8(21)27-14-15(28-9(2)22)17(29-10(3)23)19(31-16(14)18(25)26-4)30-13-6-11(20)5-12(24)7-13/h5-7,14-17,19,24H,1-4H3/t14-,15-,16-,17-,19+/m1/s1
InChIKeyOASKASZRFUXVAA-VDCDIQELSA-N
XLogP1.07
TPSA143.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.27
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl (2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(3-hydroxy-5-iodophenoxy)oxane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxane-2-carboxylate
CID 14672722
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-methoxycarbonylphenoxy)oxane-2-carboxylate
CID 163089135
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)phenoxy]oxane-2-carboxylate
CID 15840209
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-bromo-4-formylphenoxy)oxane-2-carboxylate
CID 121397933
methyl (2S,5S)-3,4,5-triacetyloxyoxolane-2-carboxylate
CID 131700717
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxychromen-3-yl]phenoxy]oxane-2-carboxylate
CID 171380612
methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[3-hydroxy-4-(hydroxymethyl)phenoxy]-3-methyloxane-2-carboxylate
CID 121386857
methyl (3S,6S)-3,4,5-triacetyloxy-6-(4-methyl-2-oxochromen-6-yl)oxyoxane-2-carboxylate
CID 131700676
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-methyl-2-(methylamino)phenoxy]oxane-2-carboxylate
CID 135324042
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-acetyloxy-5-iodophenoxy)oxan-2-yl]methyl acetate
CID 11786803
methyl 3,4-diacetyloxy-5,6-dimethoxyoxane-2-carboxylate
CID 537948
methyl 3,4,5-triacetyloxy-6-[4-amino-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate
CID 138519498

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(3-hydroxy-5-iodophenoxy)oxane-2-carboxylate?
The IUPAC name of methyl (2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(3-hydroxy-5-iodophenoxy)oxane-2-carboxylate (CID 95710392) is methyl (2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(3-hydroxy-5-iodophenoxy)oxane-2-carboxylate.
What is the SMILES notation for methyl (2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(3-hydroxy-5-iodophenoxy)oxane-2-carboxylate?
The canonical SMILES for methyl (2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(3-hydroxy-5-iodophenoxy)oxane-2-carboxylate is COC(=O)[C@@H]1O[C@H](Oc2cc(O)cc(I)c2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of methyl (2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(3-hydroxy-5-iodophenoxy)oxane-2-carboxylate?
The InChIKey is OASKASZRFUXVAA-VDCDIQELSA-N. The full InChI is InChI=1S/C19H21IO11/c1-8(21)27-14-15(28-9(2)22)17(29-10(3)23)19(31-16(14)18(25)26-4)30-13-6-11(20)5-12(24)7-13/h5-7,14-17,19,24H,1-4H3/t14-,15-,16-,17-,19+/m1/s1.
What are the key properties of methyl (2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(3-hydroxy-5-iodophenoxy)oxane-2-carboxylate?
methyl (2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(3-hydroxy-5-iodophenoxy)oxane-2-carboxylate has a molecular weight of 552.27 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(3-hydroxy-5-iodophenoxy)oxane-2-carboxylate is sourced from PubChem (CID 95710392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).