[(3S,4S,6R)-5-acetyloxy-6-(2-chloro-4-iodophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate;[(3S,4S,6R)-5-acetyloxy-6-[2-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;(2R,4S,5S)-2-[2-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C62H68Cl3IN4O18 — CID 160672652

IUPAC[(3S,4S,6R)-5-acetyloxy-6-(2-chloro-4-iodophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate;[(3S,4S,6R)-5-acetyloxy-6-[2-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;(2R,4S,5S)-2-[2-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(=O)OCC1O[C@H](Oc2ccc(-c3cnc4[nH]ccc4c3)cc2Cl)C(OC(C)=O)[C@@H](C)[C@@H]1C.CC(=O)OCC1O[C@H](Oc2ccc(I)cc2Cl)C(OC(C)=O)[C@@H](C)[C@@H]1C.OCC1O[C@H](Oc2ccc(-c3cnc4[nH]ccc4c3)cc2Cl)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H27ClN2O6.C19H19ClN2O6.C18H22ClIO6/c1-13-14(2)23(32-16(4)30)25(34-22(13)12-31-15(3)29)33-21-6-5-17(10-20(21)26)19-9-18-7-8-27-24(18)28-11-19;20-12-6-9(11-5-10-3-4-21-18(10)22-7-11)1-2-13(12)27-19-17(26)16(25)15(24)14(8-23)28-19;1-9-10(2)17(24-12(4)22)18(26-16(9)8-23-11(3)21)25-15-6-5-13(20)7-14(15)19/h5-11,13-14,22-23,25H,12H2,1-4H3,(H,27,28);1-7,14-17,19,23-26H,8H2,(H,21,22);5-7,9-10,16-18H,8H2,1-4H3/t13-,14-,22?,23?,25-;14?,15-,16+,17?,19+;9-,10-,16?,17?,18-/m010/s1
InChIKeyRNDAHDYUODYLCK-GEJYJKONSA-N
MW1390.50 g/mol
LogP9.63
Rot. Bonds15

About [(3S,4S,6R)-5-acetyloxy-6-(2-chloro-4-iodophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate;[(3S,4S,6R)-5-acetyloxy-6-[2-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;(2R,4S,5S)-2-[2-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

[(3S,4S,6R)-5-acetyloxy-6-(2-chloro-4-iodophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate;[(3S,4S,6R)-5-acetyloxy-6-[2-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;(2R,4S,5S)-2-[2-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 160672652) has the molecular formula C62H68Cl3IN4O18 and a molecular weight of 1390.50 g/mol. Its IUPAC name is [(3S,4S,6R)-5-acetyloxy-6-(2-chloro-4-iodophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate;[(3S,4S,6R)-5-acetyloxy-6-[2-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;(2R,4S,5S)-2-[2-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name[(3S,4S,6R)-5-acetyloxy-6-(2-chloro-4-iodophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate;[(3S,4S,6R)-5-acetyloxy-6-[2-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;(2R,4S,5S)-2-[2-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID160672652
Molecular FormulaC62H68Cl3IN4O18
Molecular Weight1390.50 g/mol
Exact Mass1388.26
IUPAC Name[(3S,4S,6R)-5-acetyloxy-6-(2-chloro-4-iodophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate;[(3S,4S,6R)-5-acetyloxy-6-[2-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;(2R,4S,5S)-2-[2-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(=O)OCC1O[C@H](Oc2ccc(-c3cnc4[nH]ccc4c3)cc2Cl)C(OC(C)=O)[C@@H](C)[C@@H]1C.CC(=O)OCC1O[C@H](Oc2ccc(I)cc2Cl)C(OC(C)=O)[C@@H](C)[C@@H]1C.OCC1O[C@H](Oc2ccc(-c3cnc4[nH]ccc4c3)cc2Cl)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H27ClN2O6.C19H19ClN2O6.C18H22ClIO6/c1-13-14(2)23(32-16(4)30)25(34-22(13)12-31-15(3)29)33-21-6-5-17(10-20(21)26)19-9-18-7-8-27-24(18)28-11-19;20-12-6-9(11-5-10-3-4-21-18(10)22-7-11)1-2-13(12)27-19-17(26)16(25)15(24)14(8-23)28-19;1-9-10(2)17(24-12(4)22)18(26-16(9)8-23-11(3)21)25-15-6-5-13(20)7-14(15)19/h5-11,13-14,22-23,25H,12H2,1-4H3,(H,27,28);1-7,14-17,19,23-26H,8H2,(H,21,22);5-7,9-10,16-18H,8H2,1-4H3/t13-,14-,22?,23?,25-;14?,15-,16+,17?,19+;9-,10-,16?,17?,18-/m010/s1
InChIKeyRNDAHDYUODYLCK-GEJYJKONSA-N
XLogP9.63
TPSA298.86 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001390.50
LogP ≤ 59.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [(3S,4S,6R)-5-acetyloxy-6-(2-chloro-4-iodophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate;[(3S,4S,6R)-5-acetyloxy-6-[2-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;(2R,4S,5S)-2-[2-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

[(3S,4S,6R)-5-acetyloxy-6-[2-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate
CID 70933910
[5-acetyloxy-6-[2,6-dimethyl-4-(1-oxo-2H-isoquinolin-7-yl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;7-[3,5-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-isoquinolin-1-one;methane
CID 167582694
[(3R,6R)-3,4,5-triacetyloxy-6-[2-chloro-4-(3-methylimidazo[4,5-b]pyridin-6-yl)phenoxy]oxan-2-yl]methyl acetate
CID 118601723
CID 162193563
CID 162193563
[5-acetyloxy-6-(4-bromo-2-methylphenoxy)-3,4-dimethyloxan-2-yl]methyl acetate;1-N,3-N-dimethyl-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxamide;1-N,3-N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxamide
CID 159196783
3-[3-chloro-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide
CID 71074061
3-[3-chloro-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide
CID 71074366
4-[3-chloro-4-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoic acid
CID 118180536
[(3S,4S,6S)-5-acetyloxy-6-(2-fluorophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate
CID 71182074
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-amino-2-chlorophenoxy)oxan-2-yl]methyl acetate
CID 14559857
[(2S,3S,4S,5R)-5-acetyloxy-6-(2-aminophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate
CID 163689508
[3,4,5-triacetyloxy-6-(4-bromo-2-chlorophenoxy)oxan-2-yl]methyl acetate
CID 75306551

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6R)-5-acetyloxy-6-(2-chloro-4-iodophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate;[(3S,4S,6R)-5-acetyloxy-6-[2-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;(2R,4S,5S)-2-[2-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of [(3S,4S,6R)-5-acetyloxy-6-(2-chloro-4-iodophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate;[(3S,4S,6R)-5-acetyloxy-6-[2-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;(2R,4S,5S)-2-[2-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 160672652) is [(3S,4S,6R)-5-acetyloxy-6-(2-chloro-4-iodophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate;[(3S,4S,6R)-5-acetyloxy-6-[2-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;(2R,4S,5S)-2-[2-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for [(3S,4S,6R)-5-acetyloxy-6-(2-chloro-4-iodophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate;[(3S,4S,6R)-5-acetyloxy-6-[2-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;(2R,4S,5S)-2-[2-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for [(3S,4S,6R)-5-acetyloxy-6-(2-chloro-4-iodophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate;[(3S,4S,6R)-5-acetyloxy-6-[2-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;(2R,4S,5S)-2-[2-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC(=O)OCC1O[C@H](Oc2ccc(-c3cnc4[nH]ccc4c3)cc2Cl)C(OC(C)=O)[C@@H](C)[C@@H]1C.CC(=O)OCC1O[C@H](Oc2ccc(I)cc2Cl)C(OC(C)=O)[C@@H](C)[C@@H]1C.OCC1O[C@H](Oc2ccc(-c3cnc4[nH]ccc4c3)cc2Cl)C(O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(3S,4S,6R)-5-acetyloxy-6-(2-chloro-4-iodophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate;[(3S,4S,6R)-5-acetyloxy-6-[2-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;(2R,4S,5S)-2-[2-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is RNDAHDYUODYLCK-GEJYJKONSA-N. The full InChI is InChI=1S/C25H27ClN2O6.C19H19ClN2O6.C18H22ClIO6/c1-13-14(2)23(32-16(4)30)25(34-22(13)12-31-15(3)29)33-21-6-5-17(10-20(21)26)19-9-18-7-8-27-24(18)28-11-19;20-12-6-9(11-5-10-3-4-21-18(10)22-7-11)1-2-13(12)27-19-17(26)16(25)15(24)14(8-23)28-19;1-9-10(2)17(24-12(4)22)18(26-16(9)8-23-11(3)21)25-15-6-5-13(20)7-14(15)19/h5-11,13-14,22-23,25H,12H2,1-4H3,(H,27,28);1-7,14-17,19,23-26H,8H2,(H,21,22);5-7,9-10,16-18H,8H2,1-4H3/t13-,14-,22?,23?,25-;14?,15-,16+,17?,19+;9-,10-,16?,17?,18-/m010/s1.
What are the key properties of [(3S,4S,6R)-5-acetyloxy-6-(2-chloro-4-iodophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate;[(3S,4S,6R)-5-acetyloxy-6-[2-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;(2R,4S,5S)-2-[2-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
[(3S,4S,6R)-5-acetyloxy-6-(2-chloro-4-iodophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate;[(3S,4S,6R)-5-acetyloxy-6-[2-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;(2R,4S,5S)-2-[2-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 1390.50 g/mol, XLogP of 9.63, 15 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,6R)-5-acetyloxy-6-(2-chloro-4-iodophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate;[(3S,4S,6R)-5-acetyloxy-6-[2-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;(2R,4S,5S)-2-[2-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 160672652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).