[3,4-diacetyloxy-6-(4-formyl-2-hydroxysulfanylphenoxy)oxan-2-yl]methyl acetate

C19H22O10S — CID 145416141

IUPAC[3,4-diacetyloxy-6-(4-formyl-2-hydroxysulfanylphenoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Oc2ccc(C=O)cc2SO)CC(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C19H22O10S/c1-10(21)25-9-16-19(27-12(3)23)15(26-11(2)22)7-18(29-16)28-14-5-4-13(8-20)6-17(14)30-24/h4-6,8,15-16,18-19,24H,7,9H2,1-3H3
InChIKeyFRGGBIYXVWPDHQ-UHFFFAOYSA-N
MW442.44 g/mol
LogP1.98
Rot. Bonds8

About [3,4-diacetyloxy-6-(4-formyl-2-hydroxysulfanylphenoxy)oxan-2-yl]methyl acetate

[3,4-diacetyloxy-6-(4-formyl-2-hydroxysulfanylphenoxy)oxan-2-yl]methyl acetate (PubChem CID 145416141) has the molecular formula C19H22O10S and a molecular weight of 442.44 g/mol. Its IUPAC name is [3,4-diacetyloxy-6-(4-formyl-2-hydroxysulfanylphenoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4-diacetyloxy-6-(4-formyl-2-hydroxysulfanylphenoxy)oxan-2-yl]methyl acetate
PubChem CID145416141
Molecular FormulaC19H22O10S
Molecular Weight442.44 g/mol
Exact Mass442.09
IUPAC Name[3,4-diacetyloxy-6-(4-formyl-2-hydroxysulfanylphenoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Oc2ccc(C=O)cc2SO)CC(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C19H22O10S/c1-10(21)25-9-16-19(27-12(3)23)15(26-11(2)22)7-18(29-16)28-14-5-4-13(8-20)6-17(14)30-24/h4-6,8,15-16,18-19,24H,7,9H2,1-3H3
InChIKeyFRGGBIYXVWPDHQ-UHFFFAOYSA-N
XLogP1.98
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.44
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[3,4-diacetyloxy-6-(2-formylthiophen-3-yl)oxyoxan-2-yl]methyl acetate
CID 141081236
[3,4-diacetyloxy-6-(2-methylphenoxy)oxan-2-yl]methyl acetate
CID 164565559
[(2R,3R,4R)-3,4-diacetyloxy-6-(8-formyl-4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate
CID 155409759
[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-formyl-2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl acetate
CID 124901411
methyl 7-[(2S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-formyl-1-benzothiophene-2-carboxylate
CID 174245694
[(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-5-(4-formyl-2-hydroxyphenoxy)oxolan-2-yl]methyl acetate
CID 59731280
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 11012146
[(2R,3S,4R,6R)-3,4-diacetyloxy-6-[(3,4-dimethoxyphenyl)methoxy]oxan-2-yl]methyl acetate
CID 10939099
[(3R,5S,6S)-3,4,5-triacetyloxy-6-(2-ethoxy-4-formylphenoxy)oxan-2-yl]methyl acetate
CID 91758113
[(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 [3,4-diacetyloxy-6-(4-formyl-2-hydroxysulfanylphenoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [3,4-diacetyloxy-6-(4-formyl-2-hydroxysulfanylphenoxy)oxan-2-yl]methyl acetate (CID 145416141) is [3,4-diacetyloxy-6-(4-formyl-2-hydroxysulfanylphenoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4-diacetyloxy-6-(4-formyl-2-hydroxysulfanylphenoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4-diacetyloxy-6-(4-formyl-2-hydroxysulfanylphenoxy)oxan-2-yl]methyl acetate is CC(=O)OCC1OC(Oc2ccc(C=O)cc2SO)CC(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4-diacetyloxy-6-(4-formyl-2-hydroxysulfanylphenoxy)oxan-2-yl]methyl acetate?
The InChIKey is FRGGBIYXVWPDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O10S/c1-10(21)25-9-16-19(27-12(3)23)15(26-11(2)22)7-18(29-16)28-14-5-4-13(8-20)6-17(14)30-24/h4-6,8,15-16,18-19,24H,7,9H2,1-3H3.
What are the key properties of [3,4-diacetyloxy-6-(4-formyl-2-hydroxysulfanylphenoxy)oxan-2-yl]methyl acetate?
[3,4-diacetyloxy-6-(4-formyl-2-hydroxysulfanylphenoxy)oxan-2-yl]methyl acetate has a molecular weight of 442.44 g/mol, XLogP of 1.98, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-diacetyloxy-6-(4-formyl-2-hydroxysulfanylphenoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 145416141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).