[2-[(5,7-dihydroxy-1-tetracyclo[5.3.1.03,9.05,9]undecanyl)oxy]-2-oxoethyl] prop-2-enoate

C16H20O6 — CID 147760205

IUPAC[2-[(5,7-dihydroxy-1-tetracyclo[5.3.1.03,9.05,9]undecanyl)oxy]-2-oxoethyl] prop-2-enoate
SMILESC=CC(=O)OCC(=O)OC12CC3CC4(O)CC(O)(C1)CC34C2
InChIInChI=1S/C16H20O6/c1-2-11(17)21-5-12(18)22-14-3-10-4-16(20)8-13(19,6-14)7-15(10,16)9-14/h2,10,19-20H,1,3-9H2
InChIKeyHDXMUFSMNPAHFT-UHFFFAOYSA-N
MW308.33 g/mol
LogP0.46
Rot. Bonds4

About [2-[(5,7-dihydroxy-1-tetracyclo[5.3.1.03,9.05,9]undecanyl)oxy]-2-oxoethyl] prop-2-enoate

[2-[(5,7-dihydroxy-1-tetracyclo[5.3.1.03,9.05,9]undecanyl)oxy]-2-oxoethyl] prop-2-enoate (PubChem CID 147760205) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is [2-[(5,7-dihydroxy-1-tetracyclo[5.3.1.03,9.05,9]undecanyl)oxy]-2-oxoethyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[(5,7-dihydroxy-1-tetracyclo[5.3.1.03,9.05,9]undecanyl)oxy]-2-oxoethyl] prop-2-enoate
PubChem CID147760205
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Name[2-[(5,7-dihydroxy-1-tetracyclo[5.3.1.03,9.05,9]undecanyl)oxy]-2-oxoethyl] prop-2-enoate
SMILESC=CC(=O)OCC(=O)OC12CC3CC4(O)CC(O)(C1)CC34C2
InChIInChI=1S/C16H20O6/c1-2-11(17)21-5-12(18)22-14-3-10-4-16(20)8-13(19,6-14)7-15(10,16)9-14/h2,10,19-20H,1,3-9H2
InChIKeyHDXMUFSMNPAHFT-UHFFFAOYSA-N
XLogP0.46
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-hydroxy-1-tetracyclo[5.2.1.03,8.05,8]decanyl) prop-2-enoate
CID 154542645
[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-1-yl)oxy]ethyl] prop-2-enoate
CID 150021563
[2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] prop-2-enoate;(3,5-dihydroxy-2,7-dimethyl-1-adamantyl) 2-methylprop-2-enoate;(3,5-dihydroxy-2,7-dimethyl-1-adamantyl) prop-2-enoate;(3,5-dihydroxy-2-methyl-1-adamantyl) 2-methylprop-2-enoate;(3,5-dihydroxy-2-methyl-1-adamantyl) prop-2-enoate;[2-oxo-2-[(3,5,7-trihydroxy-1-adamantyl)oxy]ethyl] 2-methylprop-2-enoate;[2-oxo-2-[(3,5,7-trihydroxy-1-adamantyl)oxy]ethyl] prop-2-enoate;(3,5,7-trihydroxy-2-methyl-1-adamantyl) 2-methylprop-2-enoate;(3,5,7-trihydroxy-2-methyl-1-adamantyl) prop-2-enoate
CID 159964358
[2-oxo-2-[(2-prop-2-enyl-2-adamantyl)oxy]ethyl] prop-2-enoate
CID 68570388
(5-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl) prop-2-enoate
CID 154537210
[2-[(3,5-dihydroxy-2-methyl-1-adamantyl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(3-hydroxy-2-methyl-1-adamantyl)oxy]-2-oxoethyl] prop-2-enoate
CID 91509195
[2-[(2,3-dimethyl-1-adamantyl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(2,3-dimethyl-1-adamantyl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(3-hydroxy-5,7-dimethyl-1-adamantyl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(5-hydroxy-2,3-dimethyl-1-adamantyl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(3-hydroxy-5,7-dimethyl-1-adamantyl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(5-hydroxy-2,3-dimethyl-1-adamantyl)oxy]-2-oxoethyl] prop-2-enoate;[2-oxo-2-[(3,5,7-trimethyl-1-adamantyl)oxy]ethyl] 2-methylprop-2-enoate;[2-oxo-2-[(3,5,7-trimethyl-1-adamantyl)oxy]ethyl] prop-2-enoate
CID 162155543
(2-ethenoxy-2-oxoethyl) prop-2-enoate
CID 18411317
[2-[[2-(2-methylpropyl)-2-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[2-(2-methylpropyl)-2-adamantyl]oxy]-2-oxoethyl] prop-2-enoate
CID 91269774
[11-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-3-(2-prop-2-enoyloxyacetyl)oxy-11-tetracyclo[5.3.1.03,9.05,9]undecanyl] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 148530690
[2-[(3-ethoxy-5,7-dihydroxy-2-methyl-1-adamantyl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(3-ethoxy-5,7-dihydroxy-2-methyl-1-adamantyl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(3-ethoxy-5-hydroxy-2-methyl-1-adamantyl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(3-ethoxy-5-hydroxy-7-methyl-1-adamantyl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(3-ethoxy-5-hydroxy-2-methyl-1-adamantyl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(3-ethoxy-5-hydroxy-7-methyl-1-adamantyl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(3-ethoxy-2-methyl-1-adamantyl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(3-ethoxy-2-methyl-1-adamantyl)oxy]-2-oxoethyl] prop-2-enoate
CID 158953577
(3,5-dihydroxy-1-adamantyl)methyl prop-2-enoate
CID 141258730

Frequently Asked Questions

What is the IUPAC name of [2-[(5,7-dihydroxy-1-tetracyclo[5.3.1.03,9.05,9]undecanyl)oxy]-2-oxoethyl] prop-2-enoate?
The IUPAC name of [2-[(5,7-dihydroxy-1-tetracyclo[5.3.1.03,9.05,9]undecanyl)oxy]-2-oxoethyl] prop-2-enoate (CID 147760205) is [2-[(5,7-dihydroxy-1-tetracyclo[5.3.1.03,9.05,9]undecanyl)oxy]-2-oxoethyl] prop-2-enoate.
What is the SMILES notation for [2-[(5,7-dihydroxy-1-tetracyclo[5.3.1.03,9.05,9]undecanyl)oxy]-2-oxoethyl] prop-2-enoate?
The canonical SMILES for [2-[(5,7-dihydroxy-1-tetracyclo[5.3.1.03,9.05,9]undecanyl)oxy]-2-oxoethyl] prop-2-enoate is C=CC(=O)OCC(=O)OC12CC3CC4(O)CC(O)(C1)CC34C2.
What is the InChIKey of [2-[(5,7-dihydroxy-1-tetracyclo[5.3.1.03,9.05,9]undecanyl)oxy]-2-oxoethyl] prop-2-enoate?
The InChIKey is HDXMUFSMNPAHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O6/c1-2-11(17)21-5-12(18)22-14-3-10-4-16(20)8-13(19,6-14)7-15(10,16)9-14/h2,10,19-20H,1,3-9H2.
What are the key properties of [2-[(5,7-dihydroxy-1-tetracyclo[5.3.1.03,9.05,9]undecanyl)oxy]-2-oxoethyl] prop-2-enoate?
[2-[(5,7-dihydroxy-1-tetracyclo[5.3.1.03,9.05,9]undecanyl)oxy]-2-oxoethyl] prop-2-enoate has a molecular weight of 308.33 g/mol, XLogP of 0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5,7-dihydroxy-1-tetracyclo[5.3.1.03,9.05,9]undecanyl)oxy]-2-oxoethyl] prop-2-enoate is sourced from PubChem (CID 147760205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).