(8-methyl-5-oxo-4-oxatricyclo[5.3.1.02,6]undecan-8-yl) 1-(2,2-dimethylbutyl)-2,2-dimethylcyclopropane-1-carboxylate

C23H36O4 — CID 91574196

IUPAC(8-methyl-5-oxo-4-oxatricyclo[5.3.1.02,6]undecan-8-yl) 1-(2,2-dimethylbutyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCC(C)(C)CC1(C(=O)OC2(C)CCC3CC2C2C(=O)OCC32)CC1(C)C
InChIInChI=1S/C23H36O4/c1-7-20(2,3)12-23(13-21(23,4)5)19(25)27-22(6)9-8-14-10-16(22)17-15(14)11-26-18(17)24/h14-17H,7-13H2,1-6H3
InChIKeyQFBLFOMIESNPIQ-UHFFFAOYSA-N
MW376.54 g/mol
LogP4.75
Rot. Bonds5

About (8-methyl-5-oxo-4-oxatricyclo[5.3.1.02,6]undecan-8-yl) 1-(2,2-dimethylbutyl)-2,2-dimethylcyclopropane-1-carboxylate

(8-methyl-5-oxo-4-oxatricyclo[5.3.1.02,6]undecan-8-yl) 1-(2,2-dimethylbutyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 91574196) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is (8-methyl-5-oxo-4-oxatricyclo[5.3.1.02,6]undecan-8-yl) 1-(2,2-dimethylbutyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(8-methyl-5-oxo-4-oxatricyclo[5.3.1.02,6]undecan-8-yl) 1-(2,2-dimethylbutyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID91574196
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Name(8-methyl-5-oxo-4-oxatricyclo[5.3.1.02,6]undecan-8-yl) 1-(2,2-dimethylbutyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCC(C)(C)CC1(C(=O)OC2(C)CCC3CC2C2C(=O)OCC32)CC1(C)C
InChIInChI=1S/C23H36O4/c1-7-20(2,3)12-23(13-21(23,4)5)19(25)27-22(6)9-8-14-10-16(22)17-15(14)11-26-18(17)24/h14-17H,7-13H2,1-6H3
InChIKeyQFBLFOMIESNPIQ-UHFFFAOYSA-N
XLogP4.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (8-methyl-5-oxo-4-oxatricyclo[5.3.1.02,6]undecan-8-yl) 1-(2,2-dimethylbutyl)-2,2-dimethylcyclopropane-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

(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 70888779
(12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 70888766
(8-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) prop-2-enoate
CID 22168877
10,10-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 123915338
1-O-[2-(1-adamantyl)propan-2-yl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate;methane;4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 158970368
(1S,2S,6R,7R)-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 11804959
(1S,2S,6S,7S)-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 124787625
(1S,2R,6R,7S)-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 98519994
6-methyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one
CID 149140833
(2-methyl-2-bicyclo[6.1.0]nonanyl) 2,2-dimethylbutanoate
CID 159689177
(9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-(2,2-dimethylpropyl)-3,3-dimethylaziridine-2-carboxylate
CID 144554427
(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 70888757

Frequently Asked Questions

What is the IUPAC name of (8-methyl-5-oxo-4-oxatricyclo[5.3.1.02,6]undecan-8-yl) 1-(2,2-dimethylbutyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of (8-methyl-5-oxo-4-oxatricyclo[5.3.1.02,6]undecan-8-yl) 1-(2,2-dimethylbutyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 91574196) is (8-methyl-5-oxo-4-oxatricyclo[5.3.1.02,6]undecan-8-yl) 1-(2,2-dimethylbutyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for (8-methyl-5-oxo-4-oxatricyclo[5.3.1.02,6]undecan-8-yl) 1-(2,2-dimethylbutyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for (8-methyl-5-oxo-4-oxatricyclo[5.3.1.02,6]undecan-8-yl) 1-(2,2-dimethylbutyl)-2,2-dimethylcyclopropane-1-carboxylate is CCC(C)(C)CC1(C(=O)OC2(C)CCC3CC2C2C(=O)OCC32)CC1(C)C.
What is the InChIKey of (8-methyl-5-oxo-4-oxatricyclo[5.3.1.02,6]undecan-8-yl) 1-(2,2-dimethylbutyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is QFBLFOMIESNPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O4/c1-7-20(2,3)12-23(13-21(23,4)5)19(25)27-22(6)9-8-14-10-16(22)17-15(14)11-26-18(17)24/h14-17H,7-13H2,1-6H3.
What are the key properties of (8-methyl-5-oxo-4-oxatricyclo[5.3.1.02,6]undecan-8-yl) 1-(2,2-dimethylbutyl)-2,2-dimethylcyclopropane-1-carboxylate?
(8-methyl-5-oxo-4-oxatricyclo[5.3.1.02,6]undecan-8-yl) 1-(2,2-dimethylbutyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 376.54 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-5-oxo-4-oxatricyclo[5.3.1.02,6]undecan-8-yl) 1-(2,2-dimethylbutyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 91574196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).