[7-(acetyloxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate

C13H18O8S — CID 59215512

IUPAC[7-(acetyloxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate
SMILESCC(=O)OCC12CC3C(COC(C)=O)(O1)C(OS3(=O)=O)C2C
InChIInChI=1S/C13H18O8S/c1-7-11-13(6-19-9(3)15)10(22(16,17)20-11)4-12(7,21-13)5-18-8(2)14/h7,10-11H,4-6H2,1-3H3
InChIKeyRQNZUYZINFMDJS-UHFFFAOYSA-N
MW334.35 g/mol
LogP-0.24
Rot. Bonds4

About [7-(acetyloxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate

[7-(acetyloxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate (PubChem CID 59215512) has the molecular formula C13H18O8S and a molecular weight of 334.35 g/mol. Its IUPAC name is [7-(acetyloxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate.

Molecular Properties

Compound Name[7-(acetyloxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate
PubChem CID59215512
Molecular FormulaC13H18O8S
Molecular Weight334.35 g/mol
Exact Mass334.07
IUPAC Name[7-(acetyloxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate
SMILESCC(=O)OCC12CC3C(COC(C)=O)(O1)C(OS3(=O)=O)C2C
InChIInChI=1S/C13H18O8S/c1-7-11-13(6-19-9(3)15)10(22(16,17)20-11)4-12(7,21-13)5-18-8(2)14/h7,10-11H,4-6H2,1-3H3
InChIKeyRQNZUYZINFMDJS-UHFFFAOYSA-N
XLogP-0.24
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-(acetyloxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate?
The IUPAC name of [7-(acetyloxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate (CID 59215512) is [7-(acetyloxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate.
What is the SMILES notation for [7-(acetyloxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate?
The canonical SMILES for [7-(acetyloxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate is CC(=O)OCC12CC3C(COC(C)=O)(O1)C(OS3(=O)=O)C2C.
What is the InChIKey of [7-(acetyloxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate?
The InChIKey is RQNZUYZINFMDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O8S/c1-7-11-13(6-19-9(3)15)10(22(16,17)20-11)4-12(7,21-13)5-18-8(2)14/h7,10-11H,4-6H2,1-3H3.
What are the key properties of [7-(acetyloxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate?
[7-(acetyloxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate has a molecular weight of 334.35 g/mol, XLogP of -0.24, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(acetyloxymethyl)-2-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate is sourced from PubChem (CID 59215512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).