[3,4-diacetyloxy-5-[4-(formyloxymethyl)thiolan-2-yl]-2-methylhexyl] acetate

C19H30O8S — CID 58429808

IUPAC[3,4-diacetyloxy-5-[4-(formyloxymethyl)thiolan-2-yl]-2-methylhexyl] acetate
SMILESCC(=O)OCC(C)C(OC(C)=O)C(OC(C)=O)C(C)C1CC(COC=O)CS1
InChIInChI=1S/C19H30O8S/c1-11(7-25-13(3)21)18(26-14(4)22)19(27-15(5)23)12(2)17-6-16(9-28-17)8-24-10-20/h10-12,16-19H,6-9H2,1-5H3
InChIKeyMQAFHBUTZKDWBM-UHFFFAOYSA-N
MW418.51 g/mol
LogP1.98
Rot. Bonds11

About [3,4-diacetyloxy-5-[4-(formyloxymethyl)thiolan-2-yl]-2-methylhexyl] acetate

[3,4-diacetyloxy-5-[4-(formyloxymethyl)thiolan-2-yl]-2-methylhexyl] acetate (PubChem CID 58429808) has the molecular formula C19H30O8S and a molecular weight of 418.51 g/mol. Its IUPAC name is [3,4-diacetyloxy-5-[4-(formyloxymethyl)thiolan-2-yl]-2-methylhexyl] acetate.

Molecular Properties

Compound Name[3,4-diacetyloxy-5-[4-(formyloxymethyl)thiolan-2-yl]-2-methylhexyl] acetate
PubChem CID58429808
Molecular FormulaC19H30O8S
Molecular Weight418.51 g/mol
Exact Mass418.17
IUPAC Name[3,4-diacetyloxy-5-[4-(formyloxymethyl)thiolan-2-yl]-2-methylhexyl] acetate
SMILESCC(=O)OCC(C)C(OC(C)=O)C(OC(C)=O)C(C)C1CC(COC=O)CS1
InChIInChI=1S/C19H30O8S/c1-11(7-25-13(3)21)18(26-14(4)22)19(27-15(5)23)12(2)17-6-16(9-28-17)8-24-10-20/h10-12,16-19H,6-9H2,1-5H3
InChIKeyMQAFHBUTZKDWBM-UHFFFAOYSA-N
XLogP1.98
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,4-diacetyloxy-5-[4-(formyloxymethyl)thiolan-2-yl]-2-methylhexyl] acetate?
The IUPAC name of [3,4-diacetyloxy-5-[4-(formyloxymethyl)thiolan-2-yl]-2-methylhexyl] acetate (CID 58429808) is [3,4-diacetyloxy-5-[4-(formyloxymethyl)thiolan-2-yl]-2-methylhexyl] acetate.
What is the SMILES notation for [3,4-diacetyloxy-5-[4-(formyloxymethyl)thiolan-2-yl]-2-methylhexyl] acetate?
The canonical SMILES for [3,4-diacetyloxy-5-[4-(formyloxymethyl)thiolan-2-yl]-2-methylhexyl] acetate is CC(=O)OCC(C)C(OC(C)=O)C(OC(C)=O)C(C)C1CC(COC=O)CS1.
What is the InChIKey of [3,4-diacetyloxy-5-[4-(formyloxymethyl)thiolan-2-yl]-2-methylhexyl] acetate?
The InChIKey is MQAFHBUTZKDWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O8S/c1-11(7-25-13(3)21)18(26-14(4)22)19(27-15(5)23)12(2)17-6-16(9-28-17)8-24-10-20/h10-12,16-19H,6-9H2,1-5H3.
What are the key properties of [3,4-diacetyloxy-5-[4-(formyloxymethyl)thiolan-2-yl]-2-methylhexyl] acetate?
[3,4-diacetyloxy-5-[4-(formyloxymethyl)thiolan-2-yl]-2-methylhexyl] acetate has a molecular weight of 418.51 g/mol, XLogP of 1.98, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-diacetyloxy-5-[4-(formyloxymethyl)thiolan-2-yl]-2-methylhexyl] acetate is sourced from PubChem (CID 58429808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).