[dicyclohexyl-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl] 2-methylprop-2-enoate

C25H36O4 — CID 23569071

IUPAC[dicyclohexyl-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C1CCCCC1)(C1CCCCC1)C1C2CC3OC(=O)C1C3C2
InChIInChI=1S/C25H36O4/c1-15(2)23(26)29-25(17-9-5-3-6-10-17,18-11-7-4-8-12-18)22-16-13-19-20(14-16)28-24(27)21(19)22/h16-22H,1,3-14H2,2H3
InChIKeyBUIIPBDDPLARNT-UHFFFAOYSA-N
MW400.56 g/mol
LogP5.20
Rot. Bonds5

About [dicyclohexyl-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl] 2-methylprop-2-enoate

[dicyclohexyl-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl] 2-methylprop-2-enoate (PubChem CID 23569071) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is [dicyclohexyl-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[dicyclohexyl-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl] 2-methylprop-2-enoate
PubChem CID23569071
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name[dicyclohexyl-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C1CCCCC1)(C1CCCCC1)C1C2CC3OC(=O)C1C3C2
InChIInChI=1S/C25H36O4/c1-15(2)23(26)29-25(17-9-5-3-6-10-17,18-11-7-4-8-12-18)22-16-13-19-20(14-16)28-24(27)21(19)22/h16-22H,1,3-14H2,2H3
InChIKeyBUIIPBDDPLARNT-UHFFFAOYSA-N
XLogP5.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [dicyclohexyl-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

[dicyclohexyl-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl] 2-methylbutanoate;methane;[1-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)cyclohexyl] 2-methylbutanoate
CID 159537355
7-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)tridecan-7-yl 2-methylprop-2-enoate
CID 23569065
(1R,3R,6S,7R,9R)-9-(2-hydroxypropan-2-yl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 98088942
4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)heptan-4-yl prop-2-enoate
CID 23569060
2-cycloheptylpropan-2-yl 2-methylprop-2-enoate
CID 139975270
1,1-dicyclohexylethyl 2-methylprop-2-enoate
CID 22090694
2-cyclopentylpropan-2-yl 2-methylprop-2-enoate
CID 59130085
(1R,3R,6R,7R,9S)-9-(2,6-dimethylpiperidine-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 53013452
(1S,3R,6R,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
CID 98538987
(1S,3R,6S,7R,9R)-N,N-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98511825
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl 2,2-dimethylbutanoate
CID 23562009
(1S,3R,6S,7R,9S)-N-tert-butyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98532222

Frequently Asked Questions

What is the IUPAC name of [dicyclohexyl-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl] 2-methylprop-2-enoate?
The IUPAC name of [dicyclohexyl-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl] 2-methylprop-2-enoate (CID 23569071) is [dicyclohexyl-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl] 2-methylprop-2-enoate.
What is the SMILES notation for [dicyclohexyl-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl] 2-methylprop-2-enoate?
The canonical SMILES for [dicyclohexyl-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C1CCCCC1)(C1CCCCC1)C1C2CC3OC(=O)C1C3C2.
What is the InChIKey of [dicyclohexyl-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl] 2-methylprop-2-enoate?
The InChIKey is BUIIPBDDPLARNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O4/c1-15(2)23(26)29-25(17-9-5-3-6-10-17,18-11-7-4-8-12-18)22-16-13-19-20(14-16)28-24(27)21(19)22/h16-22H,1,3-14H2,2H3.
What are the key properties of [dicyclohexyl-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl] 2-methylprop-2-enoate?
[dicyclohexyl-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl] 2-methylprop-2-enoate has a molecular weight of 400.56 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [dicyclohexyl-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl] 2-methylprop-2-enoate is sourced from PubChem (CID 23569071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).