[(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

C25H27ClN2O6 — CID 70933910

IUPAC[(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
SMILESCC(=O)OCC1O[C@H](Oc2ccc(-c3cnc4[nH]ccc4c3)cc2Cl)C(OC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C25H27ClN2O6/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/h5-11,13-14,22-23,25H,12H2,1-4H3,(H,27,28)/t13-,14-,22?,23?,25-/m0/s1
InChIKeyXIOLVHLDTSQDOA-NEFGELSBSA-N
MW486.95 g/mol
LogP4.75
Rot. Bonds6

About [(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

[(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 (PubChem CID 70933910) has the molecular formula C25H27ClN2O6 and a molecular weight of 486.95 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID70933910
Molecular FormulaC25H27ClN2O6
Molecular Weight486.95 g/mol
Exact Mass486.16
IUPAC Name[(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
SMILESCC(=O)OCC1O[C@H](Oc2ccc(-c3cnc4[nH]ccc4c3)cc2Cl)C(OC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C25H27ClN2O6/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/h5-11,13-14,22-23,25H,12H2,1-4H3,(H,27,28)/t13-,14-,22?,23?,25-/m0/s1
InChIKeyXIOLVHLDTSQDOA-NEFGELSBSA-N
XLogP4.75
TPSA99.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.95
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[(3S,4S,6S)-5-acetyloxy-6-(2-fluorophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate
CID 71182074
[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
[(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
[(3S,4S,6S)-5-acetyloxy-6-(4-fluorophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate
CID 71182084
[(3R,5S,6S)-3,4,5-triacetyloxy-6-(2-chloro-4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 71182446
[(3R,4S,6S)-5-acetyloxy-6-[2-(difluoromethyl)-4-nitrophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate
CID 161366837
[(3R,4S,6S)-3,4,5-triacetyloxy-6-(2-chlorophenoxy)oxan-2-yl]methyl acetate
CID 71182412
[(2S,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2,4-dichlorophenoxy)oxan-2-yl]methyl acetate
CID 41302885

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OCC1O[C@H](Oc2ccc(-c3cnc4[nH]ccc4c3)cc2Cl)C(OC(C)=O)[C@@H](C)[C@@H]1C.
What is the InChIKey of [(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?
The InChIKey is XIOLVHLDTSQDOA-NEFGELSBSA-N. The full InChI is InChI=1S/C25H27ClN2O6/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/h5-11,13-14,22-23,25H,12H2,1-4H3,(H,27,28)/t13-,14-,22?,23?,25-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 486.95 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 70933910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).