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

C18H28O8S — CID 58429834

IUPAC[3,4-diacetyloxy-5-(4-formyloxythiolan-2-yl)-2-methylhexyl] acetate
SMILESCC(=O)OCC(C)C(OC(C)=O)C(OC(C)=O)C(C)C1CC(OC=O)CS1
InChIInChI=1S/C18H28O8S/c1-10(7-23-12(3)20)17(25-13(4)21)18(26-14(5)22)11(2)16-6-15(8-27-16)24-9-19/h9-11,15-18H,6-8H2,1-5H3
InChIKeyQSCWTECVPGLUKU-UHFFFAOYSA-N
MW404.48 g/mol
LogP1.73
Rot. Bonds10

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

[3,4-diacetyloxy-5-(4-formyloxythiolan-2-yl)-2-methylhexyl] acetate (PubChem CID 58429834) has the molecular formula C18H28O8S and a molecular weight of 404.48 g/mol. Its IUPAC name is [3,4-diacetyloxy-5-(4-formyloxythiolan-2-yl)-2-methylhexyl] acetate.

Molecular Properties

Compound Name[3,4-diacetyloxy-5-(4-formyloxythiolan-2-yl)-2-methylhexyl] acetate
PubChem CID58429834
Molecular FormulaC18H28O8S
Molecular Weight404.48 g/mol
Exact Mass404.15
IUPAC Name[3,4-diacetyloxy-5-(4-formyloxythiolan-2-yl)-2-methylhexyl] acetate
SMILESCC(=O)OCC(C)C(OC(C)=O)C(OC(C)=O)C(C)C1CC(OC=O)CS1
InChIInChI=1S/C18H28O8S/c1-10(7-23-12(3)20)17(25-13(4)21)18(26-14(5)22)11(2)16-6-15(8-27-16)24-9-19/h9-11,15-18H,6-8H2,1-5H3
InChIKeyQSCWTECVPGLUKU-UHFFFAOYSA-N
XLogP1.73
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 51.73
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-formyloxythiolan-2-yl)-2-methylhexyl] acetate?
The IUPAC name of [3,4-diacetyloxy-5-(4-formyloxythiolan-2-yl)-2-methylhexyl] acetate (CID 58429834) is [3,4-diacetyloxy-5-(4-formyloxythiolan-2-yl)-2-methylhexyl] acetate.
What is the SMILES notation for [3,4-diacetyloxy-5-(4-formyloxythiolan-2-yl)-2-methylhexyl] acetate?
The canonical SMILES for [3,4-diacetyloxy-5-(4-formyloxythiolan-2-yl)-2-methylhexyl] acetate is CC(=O)OCC(C)C(OC(C)=O)C(OC(C)=O)C(C)C1CC(OC=O)CS1.
What is the InChIKey of [3,4-diacetyloxy-5-(4-formyloxythiolan-2-yl)-2-methylhexyl] acetate?
The InChIKey is QSCWTECVPGLUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O8S/c1-10(7-23-12(3)20)17(25-13(4)21)18(26-14(5)22)11(2)16-6-15(8-27-16)24-9-19/h9-11,15-18H,6-8H2,1-5H3.
What are the key properties of [3,4-diacetyloxy-5-(4-formyloxythiolan-2-yl)-2-methylhexyl] acetate?
[3,4-diacetyloxy-5-(4-formyloxythiolan-2-yl)-2-methylhexyl] acetate has a molecular weight of 404.48 g/mol, XLogP of 1.73, 10 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-formyloxythiolan-2-yl)-2-methylhexyl] acetate is sourced from PubChem (CID 58429834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).