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

C23H26O11S — CID 174245695

IUPACmethyl 7-[(5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-(hydroxymethyl)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(CO)ccc(OC3CC(OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O3)c2s1
InChIInChI=1S/C23H26O11S/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/h5-7,17-18,20-21,24H,8-10H2,1-4H3/t17?,18-,20?,21-/m1/s1
InChIKeyYQUWUQSEWGGCIE-APDGNVHQSA-N
MW510.52 g/mol
LogP2.10
Rot. Bonds8

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

methyl 7-[(5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-(hydroxymethyl)-1-benzothiophene-2-carboxylate (PubChem CID 174245695) has the molecular formula C23H26O11S and a molecular weight of 510.52 g/mol. Its IUPAC name is methyl 7-[(5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-(hydroxymethyl)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-[(5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-(hydroxymethyl)-1-benzothiophene-2-carboxylate
PubChem CID174245695
Molecular FormulaC23H26O11S
Molecular Weight510.52 g/mol
Exact Mass510.12
IUPAC Namemethyl 7-[(5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-(hydroxymethyl)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(CO)ccc(OC3CC(OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O3)c2s1
InChIInChI=1S/C23H26O11S/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/h5-7,17-18,20-21,24H,8-10H2,1-4H3/t17?,18-,20?,21-/m1/s1
InChIKeyYQUWUQSEWGGCIE-APDGNVHQSA-N
XLogP2.10
TPSA143.89 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.52
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 7-[(2S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-formyl-1-benzothiophene-2-carboxylate
CID 174245694
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
[(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-formylthiophen-3-yl)oxyoxan-2-yl]methyl acetate
CID 141081236
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 11012146
[3,4-diacetyloxy-6-(4-formyl-2-hydroxysulfanylphenoxy)oxan-2-yl]methyl acetate
CID 145416141
[(2R,3S,4R,6R)-3,4-diacetyloxy-6-[(3,4-dimethoxyphenyl)methoxy]oxan-2-yl]methyl acetate
CID 10939099
[(2R,3R,4R)-3,4-diacetyloxy-6-(8-formyl-4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate
CID 155409759
[3-acetyloxy-6-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]-4-methoxyoxan-2-yl]methyl acetate
CID 135256948
[(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-[(5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-(hydroxymethyl)-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 7-[(5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-(hydroxymethyl)-1-benzothiophene-2-carboxylate (CID 174245695) is methyl 7-[(5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-(hydroxymethyl)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 7-[(5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-(hydroxymethyl)-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 7-[(5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-(hydroxymethyl)-1-benzothiophene-2-carboxylate is COC(=O)c1cc2c(CO)ccc(OC3CC(OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O3)c2s1.
What is the InChIKey of methyl 7-[(5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-(hydroxymethyl)-1-benzothiophene-2-carboxylate?
The InChIKey is YQUWUQSEWGGCIE-APDGNVHQSA-N. The full InChI is InChI=1S/C23H26O11S/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/h5-7,17-18,20-21,24H,8-10H2,1-4H3/t17?,18-,20?,21-/m1/s1.
What are the key properties of methyl 7-[(5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-(hydroxymethyl)-1-benzothiophene-2-carboxylate?
methyl 7-[(5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-(hydroxymethyl)-1-benzothiophene-2-carboxylate has a molecular weight of 510.52 g/mol, XLogP of 2.10, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-(hydroxymethyl)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 174245695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).