methyl 4-[4-[[(2R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]phenoxy]thieno[2,3-c]pyridine-2-carboxylate

C28H29NO11S — CID 91040431

IUPACmethyl 4-[4-[[(2R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]phenoxy]thieno[2,3-c]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2c(Oc3ccc(CO[C@H]4C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O4)cc3)cncc2s1
InChIInChI=1S/C28H29NO11S/c1-15(30)35-14-23-27(38-17(3)32)21(37-16(2)31)10-26(40-23)36-13-18-5-7-19(8-6-18)39-22-11-29-12-25-20(22)9-24(41-25)28(33)34-4/h5-9,11-12,21,23,26-27H,10,13-14H2,1-4H3/t21-,23-,26-,27+/m1/s1
InChIKeyDPUMRVAPMGKYEH-RXDRQECZSA-N
MW587.60 g/mol
LogP3.93
Rot. Bonds10

About methyl 4-[4-[[(2R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]phenoxy]thieno[2,3-c]pyridine-2-carboxylate

methyl 4-[4-[[(2R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]phenoxy]thieno[2,3-c]pyridine-2-carboxylate (PubChem CID 91040431) has the molecular formula C28H29NO11S and a molecular weight of 587.60 g/mol. Its IUPAC name is methyl 4-[4-[[(2R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]phenoxy]thieno[2,3-c]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[[(2R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]phenoxy]thieno[2,3-c]pyridine-2-carboxylate
PubChem CID91040431
Molecular FormulaC28H29NO11S
Molecular Weight587.60 g/mol
Exact Mass587.15
IUPAC Namemethyl 4-[4-[[(2R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]phenoxy]thieno[2,3-c]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2c(Oc3ccc(CO[C@H]4C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O4)cc3)cncc2s1
InChIInChI=1S/C28H29NO11S/c1-15(30)35-14-23-27(38-17(3)32)21(37-16(2)31)10-26(40-23)36-13-18-5-7-19(8-6-18)39-22-11-29-12-25-20(22)9-24(41-25)28(33)34-4/h5-9,11-12,21,23,26-27H,10,13-14H2,1-4H3/t21-,23-,26-,27+/m1/s1
InChIKeyDPUMRVAPMGKYEH-RXDRQECZSA-N
XLogP3.93
TPSA145.78 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.60
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl 4-[4-[[(2R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]phenoxy]thieno[2,3-c]pyridine-2-carboxylate with MolForge

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Related Compounds

actinium;4-[4-[[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenoxy]-N-methylthieno[2,3-c]pyridine-2-carboxamide;methyl 4-[4-[[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenoxy]thieno[2,3-c]pyridine-2-carboxylate;methyl 4-[4-(hydroxymethyl)phenoxy]thieno[2,3-c]pyridine-2-carboxylate
CID 158085064
[(2R,3S,4R,6R)-3,4-diacetyloxy-6-[(3,4-dimethoxyphenyl)methoxy]oxan-2-yl]methyl acetate
CID 10939099
methyl 7-[(5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-(hydroxymethyl)-1-benzothiophene-2-carboxylate
CID 174245695
methyl 7-[(2S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-formyl-1-benzothiophene-2-carboxylate
CID 174245694
[(2R,3R,4S,6S)-3-acetyloxy-6-methoxy-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 70364158
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 11012146
[(2R,3R,4R,6S)-3,4-diacetyloxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate
CID 167510866
[(3S,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 71090759
[(2R,3R,4R,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 14078932
[3,4-diacetyloxy-6-(2-methylphenoxy)oxan-2-yl]methyl acetate
CID 164565559
[3,4-diacetyloxy-6-(2-formylthiophen-3-yl)oxyoxan-2-yl]methyl acetate
CID 141081236
[3,4-diacetyloxy-6-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methoxy]oxan-2-yl]methyl acetate
CID 14332295

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[(2R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]phenoxy]thieno[2,3-c]pyridine-2-carboxylate?
The IUPAC name of methyl 4-[4-[[(2R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]phenoxy]thieno[2,3-c]pyridine-2-carboxylate (CID 91040431) is methyl 4-[4-[[(2R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]phenoxy]thieno[2,3-c]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[4-[[(2R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]phenoxy]thieno[2,3-c]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-[4-[[(2R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]phenoxy]thieno[2,3-c]pyridine-2-carboxylate is COC(=O)c1cc2c(Oc3ccc(CO[C@H]4C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O4)cc3)cncc2s1.
What is the InChIKey of methyl 4-[4-[[(2R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]phenoxy]thieno[2,3-c]pyridine-2-carboxylate?
The InChIKey is DPUMRVAPMGKYEH-RXDRQECZSA-N. The full InChI is InChI=1S/C28H29NO11S/c1-15(30)35-14-23-27(38-17(3)32)21(37-16(2)31)10-26(40-23)36-13-18-5-7-19(8-6-18)39-22-11-29-12-25-20(22)9-24(41-25)28(33)34-4/h5-9,11-12,21,23,26-27H,10,13-14H2,1-4H3/t21-,23-,26-,27+/m1/s1.
What are the key properties of methyl 4-[4-[[(2R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]phenoxy]thieno[2,3-c]pyridine-2-carboxylate?
methyl 4-[4-[[(2R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]phenoxy]thieno[2,3-c]pyridine-2-carboxylate has a molecular weight of 587.60 g/mol, XLogP of 3.93, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[(2R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]phenoxy]thieno[2,3-c]pyridine-2-carboxylate is sourced from PubChem (CID 91040431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).