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

C19H20O7 — CID 123760357

IUPAC(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(C=CC(=O)OC2C(=O)OC3C4OC(C)(C)OC4OC23)cc1
InChIInChI=1S/C19H20O7/c1-10-4-6-11(7-5-10)8-9-12(20)22-15-13-14(23-17(15)21)16-18(24-13)26-19(2,3)25-16/h4-9,13-16,18H,1-3H3
InChIKeyWUTKJPWTPPYRLS-UHFFFAOYSA-N
MW360.36 g/mol
LogP1.72
Rot. Bonds3

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

(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 3-(4-methylphenyl)prop-2-enoate (PubChem CID 123760357) has the molecular formula C19H20O7 and a molecular weight of 360.36 g/mol. Its IUPAC name is (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 3-(4-methylphenyl)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) 3-(4-methylphenyl)prop-2-enoate
PubChem CID123760357
Molecular FormulaC19H20O7
Molecular Weight360.36 g/mol
Exact Mass360.12
IUPAC Name(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(C=CC(=O)OC2C(=O)OC3C4OC(C)(C)OC4OC23)cc1
InChIInChI=1S/C19H20O7/c1-10-4-6-11(7-5-10)8-9-12(20)22-15-13-14(23-17(15)21)16-18(24-13)26-19(2,3)25-16/h4-9,13-16,18H,1-3H3
InChIKeyWUTKJPWTPPYRLS-UHFFFAOYSA-N
XLogP1.72
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 51.72
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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Related Compounds

(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) (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) 4-ethenylbenzoate
CID 90367932
(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
(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
(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
[(3R,3aR,6R,6aR)-6-[3-(4-methylphenyl)prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-(4-methylphenyl)prop-2-enoate
CID 59076001
[(3S,3aR,6R,6aR)-6-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 174114735
[(3aR,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 174261069
(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,2R,6S,8S,9R)-4,4,11,11-tetramethyl-N-(4-methylphenyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 7165511
tert-butyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 11458639

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) 3-(4-methylphenyl)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) 3-(4-methylphenyl)prop-2-enoate (CID 123760357) is (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 3-(4-methylphenyl)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) 3-(4-methylphenyl)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) 3-(4-methylphenyl)prop-2-enoate is Cc1ccc(C=CC(=O)OC2C(=O)OC3C4OC(C)(C)OC4OC23)cc1.
What is the InChIKey of (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 3-(4-methylphenyl)prop-2-enoate?
The InChIKey is WUTKJPWTPPYRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O7/c1-10-4-6-11(7-5-10)8-9-12(20)22-15-13-14(23-17(15)21)16-18(24-13)26-19(2,3)25-16/h4-9,13-16,18H,1-3H3.
What are the key properties of (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 3-(4-methylphenyl)prop-2-enoate?
(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 3-(4-methylphenyl)prop-2-enoate has a molecular weight of 360.36 g/mol, XLogP of 1.72, 3 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) 3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 123760357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).