ethyl (2Z)-2-(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-ylidene)acetate

C13H16O7 — CID 6376420

IUPACethyl (2Z)-2-(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-ylidene)acetate
SMILESCCOC(=O)/C=C1\C(=O)OC2C1OC1OC(C)(C)OC12
InChIInChI=1S/C13H16O7/c1-4-16-7(14)5-6-8-9(17-11(6)15)10-12(18-8)20-13(2,3)19-10/h5,8-10,12H,4H2,1-3H3/b6-5-
InChIKeyYUHYWSBJVSCCJM-WAYWQWQTSA-N
MW284.26 g/mol
LogP0.28
Rot. Bonds2

About ethyl (2Z)-2-(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-ylidene)acetate

ethyl (2Z)-2-(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-ylidene)acetate (PubChem CID 6376420) has the molecular formula C13H16O7 and a molecular weight of 284.26 g/mol. Its IUPAC name is ethyl (2Z)-2-(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-ylidene)acetate
PubChem CID6376420
Molecular FormulaC13H16O7
Molecular Weight284.26 g/mol
Exact Mass284.09
IUPAC Nameethyl (2Z)-2-(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-ylidene)acetate
SMILESCCOC(=O)/C=C1\C(=O)OC2C1OC1OC(C)(C)OC12
InChIInChI=1S/C13H16O7/c1-4-16-7(14)5-6-8-9(17-11(6)15)10-12(18-8)20-13(2,3)19-10/h5,8-10,12H,4H2,1-3H3/b6-5-
InChIKeyYUHYWSBJVSCCJM-WAYWQWQTSA-N
XLogP0.28
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 50.28
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

ethyl (2E)-2-(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-ylidene)acetate
CID 5945914
methyl (6R)-6-[[(3aR,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]oxy]cyclohexa-1,3-diene-1-carboxylate
CID 50916194
(1S,2S,6R,7R,11E)-11-ethylidene-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one
CID 134883110
4,4-Dimethyl-9-methylidene-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
CID 21678704
Hexofuranuronic acid, 1,2-O-(1-methylethylidene)-, I(3)-lactone, 5-(2-methyl-2-propenoate)
CID 25242205
[(1S,2S,6S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylprop-2-enoate
CID 57549646
[(1S,2R,6R,8S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylprop-2-enoate
CID 58363791
(4,4-Dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,3-dimethylbut-2-enoate
CID 59172687
[(1S,2S,6R)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylprop-2-enoate
CID 59189173
[(1S,2R,6R,8S,9S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylprop-2-enoate
CID 59711508
[(1S,2S,6S,8S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylprop-2-enoate
CID 59862010
[(1S,2R,8S)-4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methylprop-2-enoate
CID 89032159

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-ylidene)acetate?
The IUPAC name of ethyl (2Z)-2-(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-ylidene)acetate (CID 6376420) is ethyl (2Z)-2-(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-ylidene)acetate.
What is the SMILES notation for ethyl (2Z)-2-(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-ylidene)acetate?
The canonical SMILES for ethyl (2Z)-2-(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-ylidene)acetate is CCOC(=O)/C=C1\C(=O)OC2C1OC1OC(C)(C)OC12.
What is the InChIKey of ethyl (2Z)-2-(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-ylidene)acetate?
The InChIKey is YUHYWSBJVSCCJM-WAYWQWQTSA-N. The full InChI is InChI=1S/C13H16O7/c1-4-16-7(14)5-6-8-9(17-11(6)15)10-12(18-8)20-13(2,3)19-10/h5,8-10,12H,4H2,1-3H3/b6-5-.
What are the key properties of ethyl (2Z)-2-(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-ylidene)acetate?
ethyl (2Z)-2-(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-ylidene)acetate has a molecular weight of 284.26 g/mol, XLogP of 0.28, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-ylidene)acetate is sourced from PubChem (CID 6376420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).