(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) acetate

C11H14O7 — CID 58871500

IUPAC(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) acetate
SMILESCC(=O)OC1C(=O)OC2C3OC(C)(C)OC3OC12
InChIInChI=1S/C11H14O7/c1-4(12)14-7-5-6(15-9(7)13)8-10(16-5)18-11(2,3)17-8/h5-8,10H,1-3H3
InChIKeyAUGYVLOJRGTFFY-UHFFFAOYSA-N
MW258.23 g/mol
LogP-0.28
Rot. Bonds1

About (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) acetate

(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) acetate (PubChem CID 58871500) has the molecular formula C11H14O7 and a molecular weight of 258.23 g/mol. Its IUPAC name is (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) acetate.

Molecular Properties

Compound Name(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) acetate
PubChem CID58871500
Molecular FormulaC11H14O7
Molecular Weight258.23 g/mol
Exact Mass258.07
IUPAC Name(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) acetate
SMILESCC(=O)OC1C(=O)OC2C3OC(C)(C)OC3OC12
InChIInChI=1S/C11H14O7/c1-4(12)14-7-5-6(15-9(7)13)8-10(16-5)18-11(2,3)17-8/h5-8,10H,1-3H3
InChIKeyAUGYVLOJRGTFFY-UHFFFAOYSA-N
XLogP-0.28
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) acetate?
The IUPAC name of (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) acetate (CID 58871500) is (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) acetate.
What is the SMILES notation for (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) acetate?
The canonical SMILES for (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) acetate is CC(=O)OC1C(=O)OC2C3OC(C)(C)OC3OC12.
What is the InChIKey of (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) acetate?
The InChIKey is AUGYVLOJRGTFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O7/c1-4(12)14-7-5-6(15-9(7)13)8-10(16-5)18-11(2,3)17-8/h5-8,10H,1-3H3.
What are the key properties of (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) acetate?
(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) acetate has a molecular weight of 258.23 g/mol, XLogP of -0.28, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) acetate is sourced from PubChem (CID 58871500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).