(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-methyl-3-[6-(2-methylpropyl)cyclohex-3-en-1-yl]propanoate

C23H34O7 — CID 71096771

IUPAC(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-methyl-3-[6-(2-methylpropyl)cyclohex-3-en-1-yl]propanoate
SMILESCC(C)CC1CC=CCC1CC(C)C(=O)OC1C(=O)OC2C3OC(C)(C)OC3OC12
InChIInChI=1S/C23H34O7/c1-12(2)10-14-8-6-7-9-15(14)11-13(3)20(24)27-18-16-17(26-21(18)25)19-22(28-16)30-23(4,5)29-19/h6-7,12-19,22H,8-11H2,1-5H3
InChIKeyVYRGNGJHBOUBJD-UHFFFAOYSA-N
MW422.52 g/mol
LogP3.35
Rot. Bonds6

About (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-methyl-3-[6-(2-methylpropyl)cyclohex-3-en-1-yl]propanoate

(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-methyl-3-[6-(2-methylpropyl)cyclohex-3-en-1-yl]propanoate (PubChem CID 71096771) has the molecular formula C23H34O7 and a molecular weight of 422.52 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-methyl-3-[6-(2-methylpropyl)cyclohex-3-en-1-yl]propanoate.

Molecular Properties

Compound Name(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-methyl-3-[6-(2-methylpropyl)cyclohex-3-en-1-yl]propanoate
PubChem CID71096771
Molecular FormulaC23H34O7
Molecular Weight422.52 g/mol
Exact Mass422.23
IUPAC Name(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-methyl-3-[6-(2-methylpropyl)cyclohex-3-en-1-yl]propanoate
SMILESCC(C)CC1CC=CCC1CC(C)C(=O)OC1C(=O)OC2C3OC(C)(C)OC3OC12
InChIInChI=1S/C23H34O7/c1-12(2)10-14-8-6-7-9-15(14)11-13(3)20(24)27-18-16-17(26-21(18)25)19-22(28-16)30-23(4,5)29-19/h6-7,12-19,22H,8-11H2,1-5H3
InChIKeyVYRGNGJHBOUBJD-UHFFFAOYSA-N
XLogP3.35
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 53.35
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) 2-methyl-3-[6-(2-methylpropyl)cyclohex-3-en-1-yl]propanoate with MolForge

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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) 2-methyl-3-[6-(2-methylpropyl)cyclohex-3-en-1-yl]propanoate?
The IUPAC name of (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-methyl-3-[6-(2-methylpropyl)cyclohex-3-en-1-yl]propanoate (CID 71096771) is (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-methyl-3-[6-(2-methylpropyl)cyclohex-3-en-1-yl]propanoate.
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-methyl-3-[6-(2-methylpropyl)cyclohex-3-en-1-yl]propanoate?
The canonical SMILES for (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-methyl-3-[6-(2-methylpropyl)cyclohex-3-en-1-yl]propanoate is CC(C)CC1CC=CCC1CC(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-methyl-3-[6-(2-methylpropyl)cyclohex-3-en-1-yl]propanoate?
The InChIKey is VYRGNGJHBOUBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O7/c1-12(2)10-14-8-6-7-9-15(14)11-13(3)20(24)27-18-16-17(26-21(18)25)19-22(28-16)30-23(4,5)29-19/h6-7,12-19,22H,8-11H2,1-5H3.
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-methyl-3-[6-(2-methylpropyl)cyclohex-3-en-1-yl]propanoate?
(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-methyl-3-[6-(2-methylpropyl)cyclohex-3-en-1-yl]propanoate has a molecular weight of 422.52 g/mol, XLogP of 3.35, 6 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-methyl-3-[6-(2-methylpropyl)cyclohex-3-en-1-yl]propanoate is sourced from PubChem (CID 71096771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).