(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,3-dimethylbut-2-enoate

C15H20O7 — CID 59172687

IUPAC(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,3-dimethylbut-2-enoate
SMILESCC(C)=C(C)C(=O)OC1C(=O)OC2C3OC(C)(C)OC3OC12
InChIInChI=1S/C15H20O7/c1-6(2)7(3)12(16)19-10-8-9(18-13(10)17)11-14(20-8)22-15(4,5)21-11/h8-11,14H,1-5H3
InChIKeyBZTUDXGIODTHTP-UHFFFAOYSA-N
MW312.32 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) 2,3-dimethylbut-2-enoate

(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,3-dimethylbut-2-enoate (PubChem CID 59172687) has the molecular formula C15H20O7 and a molecular weight of 312.32 g/mol. Its IUPAC name is (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,3-dimethylbut-2-enoate.

Molecular Properties

Compound Name(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,3-dimethylbut-2-enoate
PubChem CID59172687
Molecular FormulaC15H20O7
Molecular Weight312.32 g/mol
Exact Mass312.12
IUPAC Name(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,3-dimethylbut-2-enoate
SMILESCC(C)=C(C)C(=O)OC1C(=O)OC2C3OC(C)(C)OC3OC12
InChIInChI=1S/C15H20O7/c1-6(2)7(3)12(16)19-10-8-9(18-13(10)17)11-14(20-8)22-15(4,5)21-11/h8-11,14H,1-5H3
InChIKeyBZTUDXGIODTHTP-UHFFFAOYSA-N
XLogP1.06
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,3-dimethylbut-2-enoate 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) 2,3-dimethylbut-2-enoate?
The IUPAC name of (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,3-dimethylbut-2-enoate (CID 59172687) is (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,3-dimethylbut-2-enoate.
What is the SMILES notation for (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,3-dimethylbut-2-enoate?
The canonical SMILES for (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,3-dimethylbut-2-enoate is CC(C)=C(C)C(=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) 2,3-dimethylbut-2-enoate?
The InChIKey is BZTUDXGIODTHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O7/c1-6(2)7(3)12(16)19-10-8-9(18-13(10)17)11-14(20-8)22-15(4,5)21-11/h8-11,14H,1-5H3.
What are the key properties of (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,3-dimethylbut-2-enoate?
(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,3-dimethylbut-2-enoate has a molecular weight of 312.32 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) 2,3-dimethylbut-2-enoate is sourced from PubChem (CID 59172687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).