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

C12H14O7 — CID 59711393

IUPAC(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) prop-2-enoate
SMILESC=CC(=O)OC1C(=O)OC2C3OC(C)(C)OC3OC12
InChIInChI=1S/C12H14O7/c1-4-5(13)15-8-6-7(16-10(8)14)9-11(17-6)19-12(2,3)18-9/h4,6-9,11H,1H2,2-3H3
InChIKeyMCXWLMPKGFORCG-UHFFFAOYSA-N
MW270.24 g/mol
LogP-0.11
Rot. Bonds2

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

(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) prop-2-enoate (PubChem CID 59711393) has the molecular formula C12H14O7 and a molecular weight of 270.24 g/mol. Its IUPAC name is (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) prop-2-enoate.

Molecular Properties

Compound Name(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) prop-2-enoate
PubChem CID59711393
Molecular FormulaC12H14O7
Molecular Weight270.24 g/mol
Exact Mass270.07
IUPAC Name(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) prop-2-enoate
SMILESC=CC(=O)OC1C(=O)OC2C3OC(C)(C)OC3OC12
InChIInChI=1S/C12H14O7/c1-4-5(13)15-8-6-7(16-10(8)14)9-11(17-6)19-12(2,3)18-9/h4,6-9,11H,1H2,2-3H3
InChIKeyMCXWLMPKGFORCG-UHFFFAOYSA-N
XLogP-0.11
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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) prop-2-enoate?
The IUPAC name of (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) prop-2-enoate (CID 59711393) is (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) prop-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) prop-2-enoate?
The canonical SMILES for (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) prop-2-enoate is C=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) prop-2-enoate?
The InChIKey is MCXWLMPKGFORCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O7/c1-4-5(13)15-8-6-7(16-10(8)14)9-11(17-6)19-12(2,3)18-9/h4,6-9,11H,1H2,2-3H3.
What are the key properties of (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) prop-2-enoate?
(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) prop-2-enoate has a molecular weight of 270.24 g/mol, XLogP of -0.11, 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) prop-2-enoate is sourced from PubChem (CID 59711393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).