4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl propanoate

C13H18O3 — CID 152960697

IUPAC4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl propanoate
SMILESCCC(=O)OC1CC2CC1C1C2CC2OC21
InChIInChI=1S/C13H18O3/c1-2-11(14)15-9-4-6-3-8(9)12-7(6)5-10-13(12)16-10/h6-10,12-13H,2-5H2,1H3
InChIKeyUQMUWVYLFBFBNC-UHFFFAOYSA-N
MW222.28 g/mol
LogP1.75
Rot. Bonds2

About 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl propanoate

4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl propanoate (PubChem CID 152960697) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl propanoate.

Molecular Properties

Compound Name4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl propanoate
PubChem CID152960697
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl propanoate
SMILESCCC(=O)OC1CC2CC1C1C2CC2OC21
InChIInChI=1S/C13H18O3/c1-2-11(14)15-9-4-6-3-8(9)12-7(6)5-10-13(12)16-10/h6-10,12-13H,2-5H2,1H3
InChIKeyUQMUWVYLFBFBNC-UHFFFAOYSA-N
XLogP1.75
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.75
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 2-tert-butyl-4,4-dimethylpentanoate
CID 167218103
trimethyl-[3-(4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yloxy)propyl]silane
CID 59281019
(1S,2S,3R,5R,7R,8R,10R)-10-prop-2-enoxy-4-oxatetracyclo[6.2.1.02,7.03,5]undecane
CID 124924565
4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl 3-methyloxirane-2-carboxylate
CID 129069588
(1S,2S,3R,5R,7R,8S,10S)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-ol
CID 98541977
(12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) propanoate
CID 71001624
4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-11-enyl propanoate
CID 102096680
7-oxabicyclo[4.1.0]heptan-3-yl 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl carbonate
CID 154233286
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
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
[(1R,2R,3R,5R,7R,8R,9S)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] benzoate
CID 98509794

Frequently Asked Questions

What is the IUPAC name of 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl propanoate?
The IUPAC name of 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl propanoate (CID 152960697) is 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl propanoate.
What is the SMILES notation for 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl propanoate?
The canonical SMILES for 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl propanoate is CCC(=O)OC1CC2CC1C1C2CC2OC21.
What is the InChIKey of 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl propanoate?
The InChIKey is UQMUWVYLFBFBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-2-11(14)15-9-4-6-3-8(9)12-7(6)5-10-13(12)16-10/h6-10,12-13H,2-5H2,1H3.
What are the key properties of 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl propanoate?
4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl propanoate has a molecular weight of 222.28 g/mol, XLogP of 1.75, 2 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 propanoate is sourced from PubChem (CID 152960697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).