4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl 3-methyloxirane-2-carboxylate

C14H18O4 — CID 129069588

IUPAC4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl 3-methyloxirane-2-carboxylate
SMILESCC1OC1C(=O)OC1CC2CC1C1CC3OC3C21
InChIInChI=1S/C14H18O4/c1-5-12(16-5)14(15)18-9-3-6-2-7(9)8-4-10-13(17-10)11(6)8/h5-13H,2-4H2,1H3
InChIKeyVIECYFNJTUOEQR-UHFFFAOYSA-N
MW250.29 g/mol
LogP1.13
Rot. Bonds2

About 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl 3-methyloxirane-2-carboxylate

4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl 3-methyloxirane-2-carboxylate (PubChem CID 129069588) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl 3-methyloxirane-2-carboxylate.

Molecular Properties

Compound Name4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl 3-methyloxirane-2-carboxylate
PubChem CID129069588
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl 3-methyloxirane-2-carboxylate
SMILESCC1OC1C(=O)OC1CC2CC1C1CC3OC3C21
InChIInChI=1S/C14H18O4/c1-5-12(16-5)14(15)18-9-3-6-2-7(9)8-4-10-13(17-10)11(6)8/h5-13H,2-4H2,1H3
InChIKeyVIECYFNJTUOEQR-UHFFFAOYSA-N
XLogP1.13
TPSA51.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R,3R,5R,7R,8R,9S)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] benzoate
CID 98509794
7-oxabicyclo[4.1.0]heptan-3-yl 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl carbonate
CID 154233286
[(1S,2S,3R,5R,7R,8R,10R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl] acetate
CID 124836742
[(1S,2R,3R,5R,7R,8R,9R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] N-(4-methylphenyl)carbamate
CID 98142011
4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl N-(4-chlorophenyl)carbamate
CID 5084152
[(1S,2R,3R,5R,7R,8R,9S)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] N-(3,5-dichlorophenyl)carbamate
CID 98477912
4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl propanoate
CID 152960697
(1R,2R,3R,5R,7R,8S,9R)-9-[2-[2-[[(1S,2R,3R,5R,7R,8R,9R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl]oxy]ethoxy]ethoxy]-4-oxatetracyclo[6.2.1.02,7.03,5]undecane
CID 98114027
[dimethyl(4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl)silyl]oxy-dimethyl-(4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl)silane
CID 102243381
[(1R,2R,3S,5S,7S,8S,9R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] N-(3-ethoxyphenyl)carbamate
CID 124919307
4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl 2-tert-butyl-4,4-dimethylpentanoate
CID 167218103
(4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-ylamino) 2-aminoprop-2-enoate
CID 163928861

Frequently Asked Questions

What is the IUPAC name of 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl 3-methyloxirane-2-carboxylate?
The IUPAC name of 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl 3-methyloxirane-2-carboxylate (CID 129069588) is 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl 3-methyloxirane-2-carboxylate.
What is the SMILES notation for 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl 3-methyloxirane-2-carboxylate?
The canonical SMILES for 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl 3-methyloxirane-2-carboxylate is CC1OC1C(=O)OC1CC2CC1C1CC3OC3C21.
What is the InChIKey of 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl 3-methyloxirane-2-carboxylate?
The InChIKey is VIECYFNJTUOEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-5-12(16-5)14(15)18-9-3-6-2-7(9)8-4-10-13(17-10)11(6)8/h5-13H,2-4H2,1H3.
What are the key properties of 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl 3-methyloxirane-2-carboxylate?
4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl 3-methyloxirane-2-carboxylate has a molecular weight of 250.29 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl 3-methyloxirane-2-carboxylate is sourced from PubChem (CID 129069588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).