tert-butyl 5-[4-[6-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpentanoate

C24H38O6 — CID 20680050

IUPACtert-butyl 5-[4-[6-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpentanoate
SMILESCC1C2CC(CO)C(C2)C1C1C(=O)OC(=O)C1CCCC(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H38O6/c1-13-14-10-15(12-25)17(11-14)18(13)19-16(20(26)29-21(19)27)8-7-9-24(5,6)22(28)30-23(2,3)4/h13-19,25H,7-12H2,1-6H3
InChIKeyGUDUUFHRNGNALU-UHFFFAOYSA-N
MW422.56 g/mol
LogP3.74
Rot. Bonds7

About tert-butyl 5-[4-[6-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpentanoate

tert-butyl 5-[4-[6-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpentanoate (PubChem CID 20680050) has the molecular formula C24H38O6 and a molecular weight of 422.56 g/mol. Its IUPAC name is tert-butyl 5-[4-[6-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpentanoate.

Molecular Properties

Compound Nametert-butyl 5-[4-[6-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpentanoate
PubChem CID20680050
Molecular FormulaC24H38O6
Molecular Weight422.56 g/mol
Exact Mass422.27
IUPAC Nametert-butyl 5-[4-[6-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpentanoate
SMILESCC1C2CC(CO)C(C2)C1C1C(=O)OC(=O)C1CCCC(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H38O6/c1-13-14-10-15(12-25)17(11-14)18(13)19-16(20(26)29-21(19)27)8-7-9-24(5,6)22(28)30-23(2,3)4/h13-19,25H,7-12H2,1-6H3
InChIKeyGUDUUFHRNGNALU-UHFFFAOYSA-N
XLogP3.74
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Spiro[cyclohept[e]indene-7(1H),2'(3'H)-furan]-3-acetic acid, 8-[(1S)-1,2-dihydroxy-1-methylethyl]tetradecahydro-alpha,3a,10b-trimethyl-5'-oxo-, (alphaR,3S,3aS,5aS,7S,8R,10aR,10bR)-
CID 5276952
Lancifodilactone F
CID 70697851
4-Ethoxy-2-methyl-3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-4-oxo-2-(trifluoromethyl)butanoic acid
CID 20751087
3-Methyl-4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione
CID 23542951
Methyl 3-[4-[2,3-dimethyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate
CID 59893056
4-Ethoxy-2-methyl-3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-4-oxo-2-(trifluoromethyl)butanoic acid;methane
CID 157184465
1-O-tert-butyl 4-O-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethyl] 3-methyl-2-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)butanedioate;methane
CID 158907949
3-Methyl-4-[3-methyl-5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]oxolane-2,5-dione
CID 161039711
3-Octadecoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 18182986
5,6-Dimethylspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one
CID 18336187
(1-Ethylcyclopentyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate
CID 18336206
(4-Hydroxy-4-methylpentyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 18336230

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-[6-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpentanoate?
The IUPAC name of tert-butyl 5-[4-[6-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpentanoate (CID 20680050) is tert-butyl 5-[4-[6-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpentanoate.
What is the SMILES notation for tert-butyl 5-[4-[6-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpentanoate?
The canonical SMILES for tert-butyl 5-[4-[6-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpentanoate is CC1C2CC(CO)C(C2)C1C1C(=O)OC(=O)C1CCCC(C)(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-[4-[6-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpentanoate?
The InChIKey is GUDUUFHRNGNALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O6/c1-13-14-10-15(12-25)17(11-14)18(13)19-16(20(26)29-21(19)27)8-7-9-24(5,6)22(28)30-23(2,3)4/h13-19,25H,7-12H2,1-6H3.
What are the key properties of tert-butyl 5-[4-[6-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpentanoate?
tert-butyl 5-[4-[6-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpentanoate has a molecular weight of 422.56 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[4-[6-(hydroxymethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpentanoate is sourced from PubChem (CID 20680050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).