(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

C21H24O10 — CID 90367864

IUPAC(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
SMILESCOc1cc(/C=C/C(=O)OC2C(=O)OC3C4OC(C)(C)OC4OC23)cc(OC)c1OC
InChIInChI=1S/C21H24O10/c1-21(2)30-18-16-15(29-20(18)31-21)17(19(23)28-16)27-13(22)7-6-10-8-11(24-3)14(26-5)12(9-10)25-4/h6-9,15-18,20H,1-5H3/b7-6+
InChIKeyCNWKCFYDPUJTTA-VOTSOKGWSA-N
MW436.41 g/mol
LogP1.44
Rot. Bonds6

About (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

(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 (PubChem CID 90367864) has the molecular formula C21H24O10 and a molecular weight of 436.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90367864
Molecular FormulaC21H24O10
Molecular Weight436.41 g/mol
Exact Mass436.14
IUPAC Name(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
SMILESCOc1cc(/C=C/C(=O)OC2C(=O)OC3C4OC(C)(C)OC4OC23)cc(OC)c1OC
InChIInChI=1S/C21H24O10/c1-21(2)30-18-16-15(29-20(18)31-21)17(19(23)28-16)27-13(22)7-6-10-8-11(24-3)14(26-5)12(9-10)25-4/h6-9,15-18,20H,1-5H3/b7-6+
InChIKeyCNWKCFYDPUJTTA-VOTSOKGWSA-N
XLogP1.44
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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-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) 3-(4-methylphenyl)prop-2-enoate
CID 123760357
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 85366960
(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,5S,6S,7R)-6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 162895756
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 73188470
[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-1-yl] (Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 162470620
(1E,4E,6E)-5-hydroxy-1,7-bis(3,4,5-trimethoxyphenyl)hepta-1,4,6-trien-3-one
CID 137360965
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 24530545
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
methyl 2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enoate
CID 71350536
3-(3,4,5-trimethoxyphenyl)-1-(2,4,5-trimethylphenyl)prop-2-en-1-one
CID 2897593

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) (E)-3-(3,4,5-trimethoxyphenyl)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) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (CID 90367864) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(/C=C/C(=O)OC2C(=O)OC3C4OC(C)(C)OC4OC23)cc(OC)c1OC.
What is the InChIKey of (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?
The InChIKey is CNWKCFYDPUJTTA-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H24O10/c1-21(2)30-18-16-15(29-20(18)31-21)17(19(23)28-16)27-13(22)7-6-10-8-11(24-3)14(26-5)12(9-10)25-4/h6-9,15-18,20H,1-5H3/b7-6+.
What are the key properties of (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) (E)-3-(3,4,5-trimethoxyphenyl)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 has a molecular weight of 436.41 g/mol, XLogP of 1.44, 6 rotatable bonds, 0 hydrogen bond donors, and 10 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) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 90367864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).