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

C18H22O7 — CID 129151550

IUPAC(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) (2E,4E,5Z)-4-ethylidenehepta-2,5-dienoate
SMILESC/C=C\C(\C=C\C(=O)OC1C(=O)OC2C3OC(C)(C)OC3OC12)=C/C
InChIInChI=1S/C18H22O7/c1-5-7-10(6-2)8-9-11(19)21-14-12-13(22-16(14)20)15-17(23-12)25-18(3,4)24-15/h5-9,12-15,17H,1-4H3/b7-5-,9-8+,10-6+
InChIKeyLQUVKSDXUOTJAO-JEXNHXKSSA-N
MW350.37 g/mol
LogP1.78
Rot. Bonds4

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

(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) (2E,4E,5Z)-4-ethylidenehepta-2,5-dienoate (PubChem CID 129151550) has the molecular formula C18H22O7 and a molecular weight of 350.37 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,4E,5Z)-4-ethylidenehepta-2,5-dienoate.

Molecular Properties

Compound Name(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) (2E,4E,5Z)-4-ethylidenehepta-2,5-dienoate
PubChem CID129151550
Molecular FormulaC18H22O7
Molecular Weight350.37 g/mol
Exact Mass350.14
IUPAC Name(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) (2E,4E,5Z)-4-ethylidenehepta-2,5-dienoate
SMILESC/C=C\C(\C=C\C(=O)OC1C(=O)OC2C3OC(C)(C)OC3OC12)=C/C
InChIInChI=1S/C18H22O7/c1-5-7-10(6-2)8-9-11(19)21-14-12-13(22-16(14)20)15-17(23-12)25-18(3,4)24-15/h5-9,12-15,17H,1-4H3/b7-5-,9-8+,10-6+
InChIKeyLQUVKSDXUOTJAO-JEXNHXKSSA-N
XLogP1.78
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 51.78
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'}

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Related Compounds

(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 3-(4-methylphenyl)prop-2-enoate
CID 123760357
(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 90367864
(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 4-ethenylbenzoate
CID 90367932
(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) (E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoate;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 161368843
(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-(hydroxymethyl)-2-methylbutanoate
CID 59711435
(1R,2S,6S,8S,9R)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
CID 42578994
(1R,2R,6R,8S,9S)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
CID 11229657
(9S)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
CID 45039605
9-chloro-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
CID 14505954
(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 59711495
(1S,2S,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-9-carboxylic acid
CID 140579372
cyclohexyl (1S,2R,6R,8R,9S,10R)-9-(cyclohexylcarbamoyl)-4,4-dimethyl-11-oxo-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane-10-carboxylate
CID 102266119

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,4E,5Z)-4-ethylidenehepta-2,5-dienoate?
The IUPAC name of (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) (2E,4E,5Z)-4-ethylidenehepta-2,5-dienoate (CID 129151550) is (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) (2E,4E,5Z)-4-ethylidenehepta-2,5-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,4E,5Z)-4-ethylidenehepta-2,5-dienoate?
The canonical SMILES for (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) (2E,4E,5Z)-4-ethylidenehepta-2,5-dienoate is C/C=C\C(\C=C\C(=O)OC1C(=O)OC2C3OC(C)(C)OC3OC12)=C/C.
What is the InChIKey of (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) (2E,4E,5Z)-4-ethylidenehepta-2,5-dienoate?
The InChIKey is LQUVKSDXUOTJAO-JEXNHXKSSA-N. The full InChI is InChI=1S/C18H22O7/c1-5-7-10(6-2)8-9-11(19)21-14-12-13(22-16(14)20)15-17(23-12)25-18(3,4)24-15/h5-9,12-15,17H,1-4H3/b7-5-,9-8+,10-6+.
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,4E,5Z)-4-ethylidenehepta-2,5-dienoate?
(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) (2E,4E,5Z)-4-ethylidenehepta-2,5-dienoate has a molecular weight of 350.37 g/mol, XLogP of 1.78, 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,4E,5Z)-4-ethylidenehepta-2,5-dienoate is sourced from PubChem (CID 129151550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).