4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl 2-tert-butyl-4,4-dimethylpentanoate

C21H34O3 — CID 167218103

IUPAC4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl 2-tert-butyl-4,4-dimethylpentanoate
SMILESCC(C)(C)CC(C(=O)OC1CC2CC1C1C2CC2OC21)C(C)(C)C
InChIInChI=1S/C21H34O3/c1-20(2,3)10-14(21(4,5)6)19(22)24-15-8-11-7-13(15)17-12(11)9-16-18(17)23-16/h11-18H,7-10H2,1-6H3
InChIKeyHCIYGDISCVHXLW-UHFFFAOYSA-N
MW334.50 g/mol
LogP4.44
Rot. Bonds3

About 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl 2-tert-butyl-4,4-dimethylpentanoate

4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl 2-tert-butyl-4,4-dimethylpentanoate (PubChem CID 167218103) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl 2-tert-butyl-4,4-dimethylpentanoate.

Molecular Properties

Compound Name4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl 2-tert-butyl-4,4-dimethylpentanoate
PubChem CID167218103
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl 2-tert-butyl-4,4-dimethylpentanoate
SMILESCC(C)(C)CC(C(=O)OC1CC2CC1C1C2CC2OC21)C(C)(C)C
InChIInChI=1S/C21H34O3/c1-20(2,3)10-14(21(4,5)6)19(22)24-15-8-11-7-13(15)17-12(11)9-16-18(17)23-16/h11-18H,7-10H2,1-6H3
InChIKeyHCIYGDISCVHXLW-UHFFFAOYSA-N
XLogP4.44
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(1S,2S,3R,5R,7R,8R,10R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl] acetate
CID 124836742
4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl propanoate
CID 152960697
1-adamantylmethoxymethyl 10-(2-tert-butyl-4,4-dimethylpentanoyl)oxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 89298658
benzyl 2,2-dimethylbutanoate;methane;2-methylbutanoic acid;4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl 2-methylbutanoate;4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl 2-methylbutanoate
CID 165048970
(1S,2S,3R,5R,7R,8R,10R)-10-prop-2-enoxy-4-oxatetracyclo[6.2.1.02,7.03,5]undecane
CID 124924565
[(1R,2R,5S)-2,4,4,5-tetramethylcyclohexyl] 2-tert-butyl-4,4-dimethylpentanoate
CID 126587392
trimethyl-[3-(4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yloxy)propyl]silane
CID 59281019
4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl 3-methyloxirane-2-carboxylate
CID 129069588
methyl acetate;1-O-methyl 5-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 4-ethyl-2-methylpentanedioate;4-oxatetracyclo[6.2.1.02,7.03,5]undecane
CID 160990114
(1S,2S,3R,5R,7R,8S,10S)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-ol
CID 98541977
7-oxabicyclo[4.1.0]heptan-3-yl 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl carbonate
CID 154233286
(2-methyl-2-adamantyl) 10-(4,4-dimethyl-2-propan-2-ylpentanoyl)oxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 122499955

Frequently Asked Questions

What is the IUPAC name of 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl 2-tert-butyl-4,4-dimethylpentanoate?
The IUPAC name of 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl 2-tert-butyl-4,4-dimethylpentanoate (CID 167218103) is 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl 2-tert-butyl-4,4-dimethylpentanoate.
What is the SMILES notation for 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl 2-tert-butyl-4,4-dimethylpentanoate?
The canonical SMILES for 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl 2-tert-butyl-4,4-dimethylpentanoate is CC(C)(C)CC(C(=O)OC1CC2CC1C1C2CC2OC21)C(C)(C)C.
What is the InChIKey of 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl 2-tert-butyl-4,4-dimethylpentanoate?
The InChIKey is HCIYGDISCVHXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3/c1-20(2,3)10-14(21(4,5)6)19(22)24-15-8-11-7-13(15)17-12(11)9-16-18(17)23-16/h11-18H,7-10H2,1-6H3.
What are the key properties of 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl 2-tert-butyl-4,4-dimethylpentanoate?
4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl 2-tert-butyl-4,4-dimethylpentanoate has a molecular weight of 334.50 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl 2-tert-butyl-4,4-dimethylpentanoate is sourced from PubChem (CID 167218103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).