(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;2-cyclohexylpropan-2-yl 2-methylprop-2-enoate;(3,5-dihydroxy-1-adamantyl) 2-methylprop-2-enoate;4-ethenylphenol

C48H63NO11 — CID 159177501

IUPAC(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;2-cyclohexylpropan-2-yl 2-methylprop-2-enoate;(3,5-dihydroxy-1-adamantyl) 2-methylprop-2-enoate;4-ethenylphenol
SMILESC=C(C)C(=O)OC(C)(C)C1CCCCC1.C=C(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.C=C(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.C=Cc1ccc(O)cc1
InChIInChI=1S/C14H20O4.C13H13NO4.C13H22O2.C8H8O/c1-9(2)11(15)18-14-5-10-3-12(16,7-14)6-13(17,4-10)8-14;1-6(2)11(15)17-9-7-3-8-10(9)18-12(16)13(8,4-7)5-14;1-10(2)12(14)15-13(3,4)11-8-6-5-7-9-11;1-2-7-3-5-8(9)6-4-7/h10,16-17H,1,3-8H2,2H3;7-10H,1,3-4H2,2H3;11H,1,5-9H2,2-4H3;2-6,9H,1H2
InChIKeyKMLTXDCUCSQOHV-UHFFFAOYSA-N
MW830.03 g/mol
LogP7.75
Rot. Bonds8

About (6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;2-cyclohexylpropan-2-yl 2-methylprop-2-enoate;(3,5-dihydroxy-1-adamantyl) 2-methylprop-2-enoate;4-ethenylphenol

(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;2-cyclohexylpropan-2-yl 2-methylprop-2-enoate;(3,5-dihydroxy-1-adamantyl) 2-methylprop-2-enoate;4-ethenylphenol (PubChem CID 159177501) has the molecular formula C48H63NO11 and a molecular weight of 830.03 g/mol. Its IUPAC name is (6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;2-cyclohexylpropan-2-yl 2-methylprop-2-enoate;(3,5-dihydroxy-1-adamantyl) 2-methylprop-2-enoate;4-ethenylphenol.

Molecular Properties

Compound Name(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;2-cyclohexylpropan-2-yl 2-methylprop-2-enoate;(3,5-dihydroxy-1-adamantyl) 2-methylprop-2-enoate;4-ethenylphenol
PubChem CID159177501
Molecular FormulaC48H63NO11
Molecular Weight830.03 g/mol
Exact Mass829.44
IUPAC Name(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;2-cyclohexylpropan-2-yl 2-methylprop-2-enoate;(3,5-dihydroxy-1-adamantyl) 2-methylprop-2-enoate;4-ethenylphenol
SMILESC=C(C)C(=O)OC(C)(C)C1CCCCC1.C=C(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.C=C(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.C=Cc1ccc(O)cc1
InChIInChI=1S/C14H20O4.C13H13NO4.C13H22O2.C8H8O/c1-9(2)11(15)18-14-5-10-3-12(16,7-14)6-13(17,4-10)8-14;1-6(2)11(15)17-9-7-3-8-10(9)18-12(16)13(8,4-7)5-14;1-10(2)12(14)15-13(3,4)11-8-6-5-7-9-11;1-2-7-3-5-8(9)6-4-7/h10,16-17H,1,3-8H2,2H3;7-10H,1,3-4H2,2H3;11H,1,5-9H2,2-4H3;2-6,9H,1H2
InChIKeyKMLTXDCUCSQOHV-UHFFFAOYSA-N
XLogP7.75
TPSA189.68 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.03
LogP ≤ 57.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;2-cyclohexylpropan-2-yl 2-methylprop-2-enoate;(3,5-dihydroxy-1-adamantyl) 2-methylprop-2-enoate;4-ethenylphenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;2-cyclohexylpropan-2-yl 2-methylprop-2-enoate;(3,5-dihydroxy-1-adamantyl) 2-methylprop-2-enoate;4-ethenylphenol?
The IUPAC name of (6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;2-cyclohexylpropan-2-yl 2-methylprop-2-enoate;(3,5-dihydroxy-1-adamantyl) 2-methylprop-2-enoate;4-ethenylphenol (CID 159177501) is (6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;2-cyclohexylpropan-2-yl 2-methylprop-2-enoate;(3,5-dihydroxy-1-adamantyl) 2-methylprop-2-enoate;4-ethenylphenol.
What is the SMILES notation for (6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;2-cyclohexylpropan-2-yl 2-methylprop-2-enoate;(3,5-dihydroxy-1-adamantyl) 2-methylprop-2-enoate;4-ethenylphenol?
The canonical SMILES for (6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;2-cyclohexylpropan-2-yl 2-methylprop-2-enoate;(3,5-dihydroxy-1-adamantyl) 2-methylprop-2-enoate;4-ethenylphenol is C=C(C)C(=O)OC(C)(C)C1CCCCC1.C=C(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.C=C(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.C=Cc1ccc(O)cc1.
What is the InChIKey of (6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;2-cyclohexylpropan-2-yl 2-methylprop-2-enoate;(3,5-dihydroxy-1-adamantyl) 2-methylprop-2-enoate;4-ethenylphenol?
The InChIKey is KMLTXDCUCSQOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4.C13H13NO4.C13H22O2.C8H8O/c1-9(2)11(15)18-14-5-10-3-12(16,7-14)6-13(17,4-10)8-14;1-6(2)11(15)17-9-7-3-8-10(9)18-12(16)13(8,4-7)5-14;1-10(2)12(14)15-13(3,4)11-8-6-5-7-9-11;1-2-7-3-5-8(9)6-4-7/h10,16-17H,1,3-8H2,2H3;7-10H,1,3-4H2,2H3;11H,1,5-9H2,2-4H3;2-6,9H,1H2.
What are the key properties of (6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;2-cyclohexylpropan-2-yl 2-methylprop-2-enoate;(3,5-dihydroxy-1-adamantyl) 2-methylprop-2-enoate;4-ethenylphenol?
(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;2-cyclohexylpropan-2-yl 2-methylprop-2-enoate;(3,5-dihydroxy-1-adamantyl) 2-methylprop-2-enoate;4-ethenylphenol has a molecular weight of 830.03 g/mol, XLogP of 7.75, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;2-cyclohexylpropan-2-yl 2-methylprop-2-enoate;(3,5-dihydroxy-1-adamantyl) 2-methylprop-2-enoate;4-ethenylphenol is sourced from PubChem (CID 159177501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).