[4,5-diacetyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate

C19H24O10S — CID 539638

IUPAC[4,5-diacetyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
SMILESCC(=O)OC1COC(COS(=O)(=O)c2ccc(C)cc2)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C19H24O10S/c1-11-5-7-15(8-6-11)30(23,24)26-10-16-18(28-13(3)21)19(29-14(4)22)17(9-25-16)27-12(2)20/h5-8,16-19H,9-10H2,1-4H3
InChIKeyRJXNKVPCSACNNG-UHFFFAOYSA-N
MW444.46 g/mol
LogP0.89
Rot. Bonds7

About [4,5-diacetyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate

[4,5-diacetyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate (PubChem CID 539638) has the molecular formula C19H24O10S and a molecular weight of 444.46 g/mol. Its IUPAC name is [4,5-diacetyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate.

Molecular Properties

Compound Name[4,5-diacetyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
PubChem CID539638
Molecular FormulaC19H24O10S
Molecular Weight444.46 g/mol
Exact Mass444.11
IUPAC Name[4,5-diacetyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
SMILESCC(=O)OC1COC(COS(=O)(=O)c2ccc(C)cc2)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C19H24O10S/c1-11-5-7-15(8-6-11)30(23,24)26-10-16-18(28-13(3)21)19(29-14(4)22)17(9-25-16)27-12(2)20/h5-8,16-19H,9-10H2,1-4H3
InChIKeyRJXNKVPCSACNNG-UHFFFAOYSA-N
XLogP0.89
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4,5-diacetyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate?
The IUPAC name of [4,5-diacetyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate (CID 539638) is [4,5-diacetyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate.
What is the SMILES notation for [4,5-diacetyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate?
The canonical SMILES for [4,5-diacetyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate is CC(=O)OC1COC(COS(=O)(=O)c2ccc(C)cc2)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [4,5-diacetyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate?
The InChIKey is RJXNKVPCSACNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O10S/c1-11-5-7-15(8-6-11)30(23,24)26-10-16-18(28-13(3)21)19(29-14(4)22)17(9-25-16)27-12(2)20/h5-8,16-19H,9-10H2,1-4H3.
What are the key properties of [4,5-diacetyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate?
[4,5-diacetyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate has a molecular weight of 444.46 g/mol, XLogP of 0.89, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-diacetyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate is sourced from PubChem (CID 539638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).