(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate

C24H30O9 — CID 59711495

IUPAC(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
SMILESC=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC1C(=O)OC4C5OC(C)(C)OC5OC14)(C3)C2
InChIInChI=1S/C24H30O9/c1-11(2)18(25)32-24-8-12-5-13(9-24)7-23(6-12,10-24)21(27)30-16-14-15(28-19(16)26)17-20(29-14)33-22(3,4)31-17/h12-17,20H,1,5-10H2,2-4H3
InChIKeyBIFKKRXDFFDOPR-UHFFFAOYSA-N
MW462.50 g/mol
LogP2.16
Rot. Bonds4

About (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate

(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate (PubChem CID 59711495) has the molecular formula C24H30O9 and a molecular weight of 462.50 g/mol. Its IUPAC name is (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate.

Molecular Properties

Compound Name(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
PubChem CID59711495
Molecular FormulaC24H30O9
Molecular Weight462.50 g/mol
Exact Mass462.19
IUPAC Name(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
SMILESC=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC1C(=O)OC4C5OC(C)(C)OC5OC14)(C3)C2
InChIInChI=1S/C24H30O9/c1-11(2)18(25)32-24-8-12-5-13(9-24)7-23(6-12,10-24)21(27)30-16-14-15(28-19(16)26)17-20(29-14)33-22(3,4)31-17/h12-17,20H,1,5-10H2,2-4H3
InChIKeyBIFKKRXDFFDOPR-UHFFFAOYSA-N
XLogP2.16
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

oxolan-2-yl 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 139888995
(6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 118261926
(3-bromo-1-adamantyl) 2-methylprop-2-enoate
CID 70404847
(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 4-ethenylbenzoate
CID 90367932
2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonic acid
CID 88912289
2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 137432134
[3-(2,2-dimethylpropoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 89381941
(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) (2E,4E,5Z)-4-ethylidenehepta-2,5-dienoate
CID 129151550
(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-(hydroxymethyl)-2-methylbutanoate
CID 59711435
3-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]adamantane-1-carboxylic acid
CID 58493891
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-methylbutanoate
CID 159864114
(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 3-(4-methylphenyl)prop-2-enoate
CID 123760357

Frequently Asked Questions

What is the IUPAC name of (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate?
The IUPAC name of (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate (CID 59711495) is (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate.
What is the SMILES notation for (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate?
The canonical SMILES for (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate is C=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC1C(=O)OC4C5OC(C)(C)OC5OC14)(C3)C2.
What is the InChIKey of (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate?
The InChIKey is BIFKKRXDFFDOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O9/c1-11(2)18(25)32-24-8-12-5-13(9-24)7-23(6-12,10-24)21(27)30-16-14-15(28-19(16)26)17-20(29-14)33-22(3,4)31-17/h12-17,20H,1,5-10H2,2-4H3.
What are the key properties of (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate?
(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate has a molecular weight of 462.50 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate is sourced from PubChem (CID 59711495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).