(8-acetyloxy-3-methyl-6-oxo-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-9-yl)methyl acetate

C15H18O7 — CID 6709713

IUPAC(8-acetyloxy-3-methyl-6-oxo-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-9-yl)methyl acetate
SMILESCC(=O)OCC1OC2OC(C)C3=CC(=O)C(C1OC(C)=O)C32
InChIInChI=1S/C15H18O7/c1-6-9-4-10(18)13-12(9)15(20-6)22-11(5-19-7(2)16)14(13)21-8(3)17/h4,6,11-15H,5H2,1-3H3
InChIKeyCFUAHINXDSAMPL-UHFFFAOYSA-N
MW310.30 g/mol
LogP0.37
Rot. Bonds3

About (8-acetyloxy-3-methyl-6-oxo-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-9-yl)methyl acetate

(8-acetyloxy-3-methyl-6-oxo-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-9-yl)methyl acetate (PubChem CID 6709713) has the molecular formula C15H18O7 and a molecular weight of 310.30 g/mol. Its IUPAC name is (8-acetyloxy-3-methyl-6-oxo-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-9-yl)methyl acetate.

Molecular Properties

Compound Name(8-acetyloxy-3-methyl-6-oxo-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-9-yl)methyl acetate
PubChem CID6709713
Molecular FormulaC15H18O7
Molecular Weight310.30 g/mol
Exact Mass310.11
IUPAC Name(8-acetyloxy-3-methyl-6-oxo-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-9-yl)methyl acetate
SMILESCC(=O)OCC1OC2OC(C)C3=CC(=O)C(C1OC(C)=O)C32
InChIInChI=1S/C15H18O7/c1-6-9-4-10(18)13-12(9)15(20-6)22-11(5-19-7(2)16)14(13)21-8(3)17/h4,6,11-15H,5H2,1-3H3
InChIKeyCFUAHINXDSAMPL-UHFFFAOYSA-N
XLogP0.37
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (8-acetyloxy-3-methyl-6-oxo-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-9-yl)methyl acetate?
The IUPAC name of (8-acetyloxy-3-methyl-6-oxo-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-9-yl)methyl acetate (CID 6709713) is (8-acetyloxy-3-methyl-6-oxo-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-9-yl)methyl acetate.
What is the SMILES notation for (8-acetyloxy-3-methyl-6-oxo-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-9-yl)methyl acetate?
The canonical SMILES for (8-acetyloxy-3-methyl-6-oxo-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-9-yl)methyl acetate is CC(=O)OCC1OC2OC(C)C3=CC(=O)C(C1OC(C)=O)C32.
What is the InChIKey of (8-acetyloxy-3-methyl-6-oxo-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-9-yl)methyl acetate?
The InChIKey is CFUAHINXDSAMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O7/c1-6-9-4-10(18)13-12(9)15(20-6)22-11(5-19-7(2)16)14(13)21-8(3)17/h4,6,11-15H,5H2,1-3H3.
What are the key properties of (8-acetyloxy-3-methyl-6-oxo-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-9-yl)methyl acetate?
(8-acetyloxy-3-methyl-6-oxo-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-9-yl)methyl acetate has a molecular weight of 310.30 g/mol, XLogP of 0.37, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8-acetyloxy-3-methyl-6-oxo-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-9-yl)methyl acetate is sourced from PubChem (CID 6709713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).