(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) (2E,3Z)-2-ethylidenehexa-3,5-dienoate

C17H20O7 — CID 129151545

IUPAC(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) (2E,3Z)-2-ethylidenehexa-3,5-dienoate
SMILESC=C/C=C\C(=C/C)C(=O)OC1C(=O)OC2C3OC(C)(C)OC3OC12
InChIInChI=1S/C17H20O7/c1-5-7-8-9(6-2)14(18)21-12-10-11(20-15(12)19)13-16(22-10)24-17(3,4)23-13/h5-8,10-13,16H,1H2,2-4H3/b8-7-,9-6+
InChIKeyANLDECNGCFBKRR-SOKJVCRVSA-N
MW336.34 g/mol
LogP1.39
Rot. Bonds4

About (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) (2E,3Z)-2-ethylidenehexa-3,5-dienoate

(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) (2E,3Z)-2-ethylidenehexa-3,5-dienoate (PubChem CID 129151545) has the molecular formula C17H20O7 and a molecular weight of 336.34 g/mol. Its IUPAC name is (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) (2E,3Z)-2-ethylidenehexa-3,5-dienoate.

Molecular Properties

Compound Name(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) (2E,3Z)-2-ethylidenehexa-3,5-dienoate
PubChem CID129151545
Molecular FormulaC17H20O7
Molecular Weight336.34 g/mol
Exact Mass336.12
IUPAC Name(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) (2E,3Z)-2-ethylidenehexa-3,5-dienoate
SMILESC=C/C=C\C(=C/C)C(=O)OC1C(=O)OC2C3OC(C)(C)OC3OC12
InChIInChI=1S/C17H20O7/c1-5-7-8-9(6-2)14(18)21-12-10-11(20-15(12)19)13-16(22-10)24-17(3,4)23-13/h5-8,10-13,16H,1H2,2-4H3/b8-7-,9-6+
InChIKeyANLDECNGCFBKRR-SOKJVCRVSA-N
XLogP1.39
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) (2E,3Z)-2-ethylidenehexa-3,5-dienoate 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) (2E,3Z)-2-ethylidenehexa-3,5-dienoate?
The IUPAC name of (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) (2E,3Z)-2-ethylidenehexa-3,5-dienoate (CID 129151545) is (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) (2E,3Z)-2-ethylidenehexa-3,5-dienoate.
What is the SMILES notation for (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) (2E,3Z)-2-ethylidenehexa-3,5-dienoate?
The canonical SMILES for (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) (2E,3Z)-2-ethylidenehexa-3,5-dienoate is C=C/C=C\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) (2E,3Z)-2-ethylidenehexa-3,5-dienoate?
The InChIKey is ANLDECNGCFBKRR-SOKJVCRVSA-N. The full InChI is InChI=1S/C17H20O7/c1-5-7-8-9(6-2)14(18)21-12-10-11(20-15(12)19)13-16(22-10)24-17(3,4)23-13/h5-8,10-13,16H,1H2,2-4H3/b8-7-,9-6+.
What are the key properties of (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) (2E,3Z)-2-ethylidenehexa-3,5-dienoate?
(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) (2E,3Z)-2-ethylidenehexa-3,5-dienoate has a molecular weight of 336.34 g/mol, XLogP of 1.39, 4 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) (2E,3Z)-2-ethylidenehexa-3,5-dienoate is sourced from PubChem (CID 129151545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).