methyl 7-[(2S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-formyl-1-benzothiophene-2-carboxylate

C23H24O11S — CID 174245694

IUPACmethyl 7-[(2S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-formyl-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(C=O)ccc(O[C@H]3CC(OC(C)=O)C(OC(C)=O)[C@@H](COC(C)=O)O3)c2s1
InChIInChI=1S/C23H24O11S/c1-11(25)30-10-18-21(32-13(3)27)17(31-12(2)26)8-20(34-18)33-16-6-5-14(9-24)15-7-19(23(28)29-4)35-22(15)16/h5-7,9,17-18,20-21H,8,10H2,1-4H3/t17?,18-,20-,21?/m1/s1
InChIKeyKPVLKDQVOKQQSN-WNKNEZEQSA-N
MW508.50 g/mol
LogP2.42
Rot. Bonds8

About methyl 7-[(2S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-formyl-1-benzothiophene-2-carboxylate

methyl 7-[(2S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-formyl-1-benzothiophene-2-carboxylate (PubChem CID 174245694) has the molecular formula C23H24O11S and a molecular weight of 508.50 g/mol. Its IUPAC name is methyl 7-[(2S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-formyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-[(2S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-formyl-1-benzothiophene-2-carboxylate
PubChem CID174245694
Molecular FormulaC23H24O11S
Molecular Weight508.50 g/mol
Exact Mass508.10
IUPAC Namemethyl 7-[(2S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-formyl-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(C=O)ccc(O[C@H]3CC(OC(C)=O)C(OC(C)=O)[C@@H](COC(C)=O)O3)c2s1
InChIInChI=1S/C23H24O11S/c1-11(25)30-10-18-21(32-13(3)27)17(31-12(2)26)8-20(34-18)33-16-6-5-14(9-24)15-7-19(23(28)29-4)35-22(15)16/h5-7,9,17-18,20-21H,8,10H2,1-4H3/t17?,18-,20-,21?/m1/s1
InChIKeyKPVLKDQVOKQQSN-WNKNEZEQSA-N
XLogP2.42
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.50
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl 7-[(2S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-formyl-1-benzothiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 7-[(5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-(hydroxymethyl)-1-benzothiophene-2-carboxylate
CID 174245695
[3,4-diacetyloxy-6-(2-formylthiophen-3-yl)oxyoxan-2-yl]methyl acetate
CID 141081236
[(2R,3R,4R)-3,4-diacetyloxy-6-(8-formyl-4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate
CID 155409759
[3,4-diacetyloxy-6-(4-formyl-2-hydroxysulfanylphenoxy)oxan-2-yl]methyl acetate
CID 145416141
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
[3,4-diacetyloxy-6-(2-methylphenoxy)oxan-2-yl]methyl acetate
CID 164565559
[(4R,6S)-3,4-diacetyloxy-6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxymethylcarbamoyl]-4-formyl-1-methylindol-7-yl]oxyoxan-2-yl]methyl acetate
CID 174244807
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 11012146
[(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
[(2R,3S,4R,6R)-3,4-diacetyloxy-6-[(3,4-dimethoxyphenyl)methoxy]oxan-2-yl]methyl acetate
CID 10939099
[(2R,3R,4R,6S)-3,4-diacetyloxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate
CID 167510866

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(2S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-formyl-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 7-[(2S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-formyl-1-benzothiophene-2-carboxylate (CID 174245694) is methyl 7-[(2S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-formyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 7-[(2S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-formyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 7-[(2S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-formyl-1-benzothiophene-2-carboxylate is COC(=O)c1cc2c(C=O)ccc(O[C@H]3CC(OC(C)=O)C(OC(C)=O)[C@@H](COC(C)=O)O3)c2s1.
What is the InChIKey of methyl 7-[(2S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-formyl-1-benzothiophene-2-carboxylate?
The InChIKey is KPVLKDQVOKQQSN-WNKNEZEQSA-N. The full InChI is InChI=1S/C23H24O11S/c1-11(25)30-10-18-21(32-13(3)27)17(31-12(2)26)8-20(34-18)33-16-6-5-14(9-24)15-7-19(23(28)29-4)35-22(15)16/h5-7,9,17-18,20-21H,8,10H2,1-4H3/t17?,18-,20-,21?/m1/s1.
What are the key properties of methyl 7-[(2S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-formyl-1-benzothiophene-2-carboxylate?
methyl 7-[(2S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-formyl-1-benzothiophene-2-carboxylate has a molecular weight of 508.50 g/mol, XLogP of 2.42, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(2S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-formyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 174245694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).