[2-acetyloxy-2-(2,3,4-triacetyloxy-6,8-dioxabicyclo[3.2.1]octan-5-yl)ethyl] acetate

C18H24O12 — CID 538120

IUPAC[2-acetyloxy-2-(2,3,4-triacetyloxy-6,8-dioxabicyclo[3.2.1]octan-5-yl)ethyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C12OCC(O1)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O
InChIInChI=1S/C18H24O12/c1-8(19)24-7-14(26-9(2)20)18-17(29-12(5)23)16(28-11(4)22)15(27-10(3)21)13(30-18)6-25-18/h13-17H,6-7H2,1-5H3
InChIKeyXYVNAGKURXMERO-UHFFFAOYSA-N
MW432.38 g/mol
LogP-0.60
Rot. Bonds7

About [2-acetyloxy-2-(2,3,4-triacetyloxy-6,8-dioxabicyclo[3.2.1]octan-5-yl)ethyl] acetate

[2-acetyloxy-2-(2,3,4-triacetyloxy-6,8-dioxabicyclo[3.2.1]octan-5-yl)ethyl] acetate (PubChem CID 538120) has the molecular formula C18H24O12 and a molecular weight of 432.38 g/mol. Its IUPAC name is [2-acetyloxy-2-(2,3,4-triacetyloxy-6,8-dioxabicyclo[3.2.1]octan-5-yl)ethyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-2-(2,3,4-triacetyloxy-6,8-dioxabicyclo[3.2.1]octan-5-yl)ethyl] acetate
PubChem CID538120
Molecular FormulaC18H24O12
Molecular Weight432.38 g/mol
Exact Mass432.13
IUPAC Name[2-acetyloxy-2-(2,3,4-triacetyloxy-6,8-dioxabicyclo[3.2.1]octan-5-yl)ethyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C12OCC(O1)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O
InChIInChI=1S/C18H24O12/c1-8(19)24-7-14(26-9(2)20)18-17(29-12(5)23)16(28-11(4)22)15(27-10(3)21)13(30-18)6-25-18/h13-17H,6-7H2,1-5H3
InChIKeyXYVNAGKURXMERO-UHFFFAOYSA-N
XLogP-0.60
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.38
LogP ≤ 5-0.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-2-(2,3,4-triacetyloxy-6,8-dioxabicyclo[3.2.1]octan-5-yl)ethyl] acetate?
The IUPAC name of [2-acetyloxy-2-(2,3,4-triacetyloxy-6,8-dioxabicyclo[3.2.1]octan-5-yl)ethyl] acetate (CID 538120) is [2-acetyloxy-2-(2,3,4-triacetyloxy-6,8-dioxabicyclo[3.2.1]octan-5-yl)ethyl] acetate.
What is the SMILES notation for [2-acetyloxy-2-(2,3,4-triacetyloxy-6,8-dioxabicyclo[3.2.1]octan-5-yl)ethyl] acetate?
The canonical SMILES for [2-acetyloxy-2-(2,3,4-triacetyloxy-6,8-dioxabicyclo[3.2.1]octan-5-yl)ethyl] acetate is CC(=O)OCC(OC(C)=O)C12OCC(O1)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O.
What is the InChIKey of [2-acetyloxy-2-(2,3,4-triacetyloxy-6,8-dioxabicyclo[3.2.1]octan-5-yl)ethyl] acetate?
The InChIKey is XYVNAGKURXMERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O12/c1-8(19)24-7-14(26-9(2)20)18-17(29-12(5)23)16(28-11(4)22)15(27-10(3)21)13(30-18)6-25-18/h13-17H,6-7H2,1-5H3.
What are the key properties of [2-acetyloxy-2-(2,3,4-triacetyloxy-6,8-dioxabicyclo[3.2.1]octan-5-yl)ethyl] acetate?
[2-acetyloxy-2-(2,3,4-triacetyloxy-6,8-dioxabicyclo[3.2.1]octan-5-yl)ethyl] acetate has a molecular weight of 432.38 g/mol, XLogP of -0.60, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-2-(2,3,4-triacetyloxy-6,8-dioxabicyclo[3.2.1]octan-5-yl)ethyl] acetate is sourced from PubChem (CID 538120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).