(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) cyclohex-3-ene-1-carboxylate

C16H20O7 — CID 71096772

IUPAC(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) cyclohex-3-ene-1-carboxylate
SMILESCC1(C)OC2OC3C(OC(=O)C4CC=CCC4)C(=O)OC3C2O1
InChIInChI=1S/C16H20O7/c1-16(2)22-12-10-9(21-15(12)23-16)11(14(18)19-10)20-13(17)8-6-4-3-5-7-8/h3-4,8-12,15H,5-7H2,1-2H3
InChIKeyBJFRRLNVWHDFRT-UHFFFAOYSA-N
MW324.33 g/mol
LogP1.06
Rot. Bonds2

About (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) cyclohex-3-ene-1-carboxylate

(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) cyclohex-3-ene-1-carboxylate (PubChem CID 71096772) has the molecular formula C16H20O7 and a molecular weight of 324.33 g/mol. Its IUPAC name is (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) cyclohex-3-ene-1-carboxylate
PubChem CID71096772
Molecular FormulaC16H20O7
Molecular Weight324.33 g/mol
Exact Mass324.12
IUPAC Name(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) cyclohex-3-ene-1-carboxylate
SMILESCC1(C)OC2OC3C(OC(=O)C4CC=CCC4)C(=O)OC3C2O1
InChIInChI=1S/C16H20O7/c1-16(2)22-12-10-9(21-15(12)23-16)11(14(18)19-10)20-13(17)8-6-4-3-5-7-8/h3-4,8-12,15H,5-7H2,1-2H3
InChIKeyBJFRRLNVWHDFRT-UHFFFAOYSA-N
XLogP1.06
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) cyclohex-3-ene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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) cyclohex-3-ene-1-carboxylate?
The IUPAC name of (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) cyclohex-3-ene-1-carboxylate (CID 71096772) is (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) cyclohex-3-ene-1-carboxylate?
The canonical SMILES for (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) cyclohex-3-ene-1-carboxylate is CC1(C)OC2OC3C(OC(=O)C4CC=CCC4)C(=O)OC3C2O1.
What is the InChIKey of (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) cyclohex-3-ene-1-carboxylate?
The InChIKey is BJFRRLNVWHDFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O7/c1-16(2)22-12-10-9(21-15(12)23-16)11(14(18)19-10)20-13(17)8-6-4-3-5-7-8/h3-4,8-12,15H,5-7H2,1-2H3.
What are the key properties of (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) cyclohex-3-ene-1-carboxylate?
(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) cyclohex-3-ene-1-carboxylate has a molecular weight of 324.33 g/mol, XLogP of 1.06, 2 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) cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 71096772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).