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

C18H18O7 — CID 90367932

IUPAC(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 4-ethenylbenzoate
SMILESC=Cc1ccc(C(=O)OC2C(=O)OC3C4OC(C)(C)OC4OC23)cc1
InChIInChI=1S/C18H18O7/c1-4-9-5-7-10(8-6-9)15(19)22-13-11-12(21-16(13)20)14-17(23-11)25-18(2,3)24-14/h4-8,11-14,17H,1H2,2-3H3
InChIKeyBOKVTFVAZJMGGU-UHFFFAOYSA-N
MW346.34 g/mol
LogP1.66
Rot. Bonds3

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

(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 4-ethenylbenzoate (PubChem CID 90367932) has the molecular formula C18H18O7 and a molecular weight of 346.34 g/mol. Its IUPAC name is (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 4-ethenylbenzoate.

Molecular Properties

Compound Name(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 4-ethenylbenzoate
PubChem CID90367932
Molecular FormulaC18H18O7
Molecular Weight346.34 g/mol
Exact Mass346.11
IUPAC Name(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 4-ethenylbenzoate
SMILESC=Cc1ccc(C(=O)OC2C(=O)OC3C4OC(C)(C)OC4OC23)cc1
InChIInChI=1S/C18H18O7/c1-4-9-5-7-10(8-6-9)15(19)22-13-11-12(21-16(13)20)14-17(23-11)25-18(2,3)24-14/h4-8,11-14,17H,1H2,2-3H3
InChIKeyBOKVTFVAZJMGGU-UHFFFAOYSA-N
XLogP1.66
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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) (2E,4E,5Z)-4-ethylidenehepta-2,5-dienoate
CID 129151550
(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) 2-(hydroxymethyl)-2-methylbutanoate
CID 59711435
[(4aR,6S,7R,8S,8aR)-7-(4-ethenylbenzoyl)oxy-6-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-ethenylbenzoate
CID 102064706
(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
(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
(9S)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
CID 45039605
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[4-methyl-10-oxo-9-(2,2,3-trimethylbutanoyloxy)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate
CID 163763520
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

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) 4-ethenylbenzoate?
The IUPAC name of (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 4-ethenylbenzoate (CID 90367932) is (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 4-ethenylbenzoate.
What is the SMILES notation for (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 4-ethenylbenzoate?
The canonical SMILES for (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 4-ethenylbenzoate is C=Cc1ccc(C(=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) 4-ethenylbenzoate?
The InChIKey is BOKVTFVAZJMGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O7/c1-4-9-5-7-10(8-6-9)15(19)22-13-11-12(21-16(13)20)14-17(23-11)25-18(2,3)24-14/h4-8,11-14,17H,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) 4-ethenylbenzoate?
(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 4-ethenylbenzoate has a molecular weight of 346.34 g/mol, XLogP of 1.66, 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) 4-ethenylbenzoate is sourced from PubChem (CID 90367932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).