[3,4-diacetyloxy-6-(2-formylthiophen-3-yl)oxyoxan-2-yl]methyl acetate

C17H20O9S — CID 141081236

IUPAC[3,4-diacetyloxy-6-(2-formylthiophen-3-yl)oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Oc2ccsc2C=O)CC(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C17H20O9S/c1-9(19)22-8-14-17(24-11(3)21)13(23-10(2)20)6-16(26-14)25-12-4-5-27-15(12)7-18/h4-5,7,13-14,16-17H,6,8H2,1-3H3
InChIKeyPTDDIMFUFPYJCT-UHFFFAOYSA-N
MW400.41 g/mol
LogP1.48
Rot. Bonds7

About [3,4-diacetyloxy-6-(2-formylthiophen-3-yl)oxyoxan-2-yl]methyl acetate

[3,4-diacetyloxy-6-(2-formylthiophen-3-yl)oxyoxan-2-yl]methyl acetate (PubChem CID 141081236) has the molecular formula C17H20O9S and a molecular weight of 400.41 g/mol. Its IUPAC name is [3,4-diacetyloxy-6-(2-formylthiophen-3-yl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4-diacetyloxy-6-(2-formylthiophen-3-yl)oxyoxan-2-yl]methyl acetate
PubChem CID141081236
Molecular FormulaC17H20O9S
Molecular Weight400.41 g/mol
Exact Mass400.08
IUPAC Name[3,4-diacetyloxy-6-(2-formylthiophen-3-yl)oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Oc2ccsc2C=O)CC(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C17H20O9S/c1-9(19)22-8-14-17(24-11(3)21)13(23-10(2)20)6-16(26-14)25-12-4-5-27-15(12)7-18/h4-5,7,13-14,16-17H,6,8H2,1-3H3
InChIKeyPTDDIMFUFPYJCT-UHFFFAOYSA-N
XLogP1.48
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[3,4-diacetyloxy-6-(2-methylphenoxy)oxan-2-yl]methyl acetate
CID 164565559
[3,4-diacetyloxy-6-(4-formyl-2-hydroxysulfanylphenoxy)oxan-2-yl]methyl acetate
CID 145416141
[(2R,3R,4R)-3,4-diacetyloxy-6-(8-formyl-4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate
CID 155409759
[(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
methyl 7-[(2S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-formyl-1-benzothiophene-2-carboxylate
CID 174245694
[(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
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-imidazol-1-yloxyphenoxy)oxan-2-yl]methyl acetate;formaldehyde
CID 142513514
[(2R,3S,4R,6R)-3,4-diacetyloxy-6-[(3,4-dimethoxyphenyl)methoxy]oxan-2-yl]methyl acetate
CID 10939099
[4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 550322

Frequently Asked Questions

What is the IUPAC name of [3,4-diacetyloxy-6-(2-formylthiophen-3-yl)oxyoxan-2-yl]methyl acetate?
The IUPAC name of [3,4-diacetyloxy-6-(2-formylthiophen-3-yl)oxyoxan-2-yl]methyl acetate (CID 141081236) is [3,4-diacetyloxy-6-(2-formylthiophen-3-yl)oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4-diacetyloxy-6-(2-formylthiophen-3-yl)oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [3,4-diacetyloxy-6-(2-formylthiophen-3-yl)oxyoxan-2-yl]methyl acetate is CC(=O)OCC1OC(Oc2ccsc2C=O)CC(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4-diacetyloxy-6-(2-formylthiophen-3-yl)oxyoxan-2-yl]methyl acetate?
The InChIKey is PTDDIMFUFPYJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O9S/c1-9(19)22-8-14-17(24-11(3)21)13(23-10(2)20)6-16(26-14)25-12-4-5-27-15(12)7-18/h4-5,7,13-14,16-17H,6,8H2,1-3H3.
What are the key properties of [3,4-diacetyloxy-6-(2-formylthiophen-3-yl)oxyoxan-2-yl]methyl acetate?
[3,4-diacetyloxy-6-(2-formylthiophen-3-yl)oxyoxan-2-yl]methyl acetate has a molecular weight of 400.41 g/mol, XLogP of 1.48, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-diacetyloxy-6-(2-formylthiophen-3-yl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 141081236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).