6,8-dioxatetracyclo[3.3.1.11,4.03,7]decan-9-yl 2-methylprop-2-enoate

C12H14O4 — CID 67606928

IUPAC6,8-dioxatetracyclo[3.3.1.11,4.03,7]decan-9-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1C2OC3OC14CC3C2C4
InChIInChI=1S/C12H14O4/c1-5(2)10(13)15-9-8-6-3-12(9)4-7(6)11(14-8)16-12/h6-9,11H,1,3-4H2,2H3
InChIKeyLGNOFJNDMGTESH-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.01
Rot. Bonds2

About 6,8-dioxatetracyclo[3.3.1.11,4.03,7]decan-9-yl 2-methylprop-2-enoate

6,8-dioxatetracyclo[3.3.1.11,4.03,7]decan-9-yl 2-methylprop-2-enoate (PubChem CID 67606928) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 6,8-dioxatetracyclo[3.3.1.11,4.03,7]decan-9-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name6,8-dioxatetracyclo[3.3.1.11,4.03,7]decan-9-yl 2-methylprop-2-enoate
PubChem CID67606928
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name6,8-dioxatetracyclo[3.3.1.11,4.03,7]decan-9-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1C2OC3OC14CC3C2C4
InChIInChI=1S/C12H14O4/c1-5(2)10(13)15-9-8-6-3-12(9)4-7(6)11(14-8)16-12/h6-9,11H,1,3-4H2,2H3
InChIKeyLGNOFJNDMGTESH-UHFFFAOYSA-N
XLogP1.01
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-methylprop-2-enoate
CID 22826610
(3-hydroxy-3,7-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl) 2-methylprop-2-enoate
CID 130346263
(2,2,6,6-tetramethyl-1-oxopiperidin-1-ium-4-yl) 2-methylprop-2-enoate
CID 102481533
oxiran-2-yl 2-methylprop-2-enoate
CID 20678066
(1,1,2,2,6,6-hexamethylpiperidin-1-ium-4-yl) 2-methylprop-2-enoate
CID 134380283
1,3-dioxolan-4-yl 2-methylprop-2-enoate
CID 118057422
(2,2-dimethyl-1,3-dioxan-5-yl) 2-methylprop-2-enoate
CID 54028035
[2-[(1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 59623439
[2,4,6-trimethyl-2-(2-methylprop-2-enoyloxy)cyclohexyl] 2-methylprop-2-enoate
CID 140557479
CID 177499786
CID 177499786
(4-oxo-5-oxatetracyclo[4.4.0.02,8.02,10]decan-7-yl) 2-methylprop-2-enoate
CID 126487489
(6-fluoro-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
CID 66950305

Frequently Asked Questions

What is the IUPAC name of 6,8-dioxatetracyclo[3.3.1.11,4.03,7]decan-9-yl 2-methylprop-2-enoate?
The IUPAC name of 6,8-dioxatetracyclo[3.3.1.11,4.03,7]decan-9-yl 2-methylprop-2-enoate (CID 67606928) is 6,8-dioxatetracyclo[3.3.1.11,4.03,7]decan-9-yl 2-methylprop-2-enoate.
What is the SMILES notation for 6,8-dioxatetracyclo[3.3.1.11,4.03,7]decan-9-yl 2-methylprop-2-enoate?
The canonical SMILES for 6,8-dioxatetracyclo[3.3.1.11,4.03,7]decan-9-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC1C2OC3OC14CC3C2C4.
What is the InChIKey of 6,8-dioxatetracyclo[3.3.1.11,4.03,7]decan-9-yl 2-methylprop-2-enoate?
The InChIKey is LGNOFJNDMGTESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-5(2)10(13)15-9-8-6-3-12(9)4-7(6)11(14-8)16-12/h6-9,11H,1,3-4H2,2H3.
What are the key properties of 6,8-dioxatetracyclo[3.3.1.11,4.03,7]decan-9-yl 2-methylprop-2-enoate?
6,8-dioxatetracyclo[3.3.1.11,4.03,7]decan-9-yl 2-methylprop-2-enoate has a molecular weight of 222.24 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dioxatetracyclo[3.3.1.11,4.03,7]decan-9-yl 2-methylprop-2-enoate is sourced from PubChem (CID 67606928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).