2-(7-oxo-1-bicyclo[2.2.1]heptanyl)ethyl 4-oxatetracyclo[6.2.1.02,7.03,5]undecane-9-carboxylate

C20H26O4 — CID 102330127

IUPAC2-(7-oxo-1-bicyclo[2.2.1]heptanyl)ethyl 4-oxatetracyclo[6.2.1.02,7.03,5]undecane-9-carboxylate
SMILESO=C(OCCC12CCC(CC1)C2=O)C1CC2CC1C1CC3OC3C21
InChIInChI=1S/C20H26O4/c21-18-10-1-3-20(18,4-2-10)5-6-23-19(22)14-8-11-7-12(14)13-9-15-17(24-15)16(11)13/h10-17H,1-9H2
InChIKeyLMABANAIMPFJHY-UHFFFAOYSA-N
MW330.42 g/mol
LogP2.74
Rot. Bonds4

About 2-(7-oxo-1-bicyclo[2.2.1]heptanyl)ethyl 4-oxatetracyclo[6.2.1.02,7.03,5]undecane-9-carboxylate

2-(7-oxo-1-bicyclo[2.2.1]heptanyl)ethyl 4-oxatetracyclo[6.2.1.02,7.03,5]undecane-9-carboxylate (PubChem CID 102330127) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is 2-(7-oxo-1-bicyclo[2.2.1]heptanyl)ethyl 4-oxatetracyclo[6.2.1.02,7.03,5]undecane-9-carboxylate.

Molecular Properties

Compound Name2-(7-oxo-1-bicyclo[2.2.1]heptanyl)ethyl 4-oxatetracyclo[6.2.1.02,7.03,5]undecane-9-carboxylate
PubChem CID102330127
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name2-(7-oxo-1-bicyclo[2.2.1]heptanyl)ethyl 4-oxatetracyclo[6.2.1.02,7.03,5]undecane-9-carboxylate
SMILESO=C(OCCC12CCC(CC1)C2=O)C1CC2CC1C1CC3OC3C21
InChIInChI=1S/C20H26O4/c21-18-10-1-3-20(18,4-2-10)5-6-23-19(22)14-8-11-7-12(14)13-9-15-17(24-15)16(11)13/h10-17H,1-9H2
InChIKeyLMABANAIMPFJHY-UHFFFAOYSA-N
XLogP2.74
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 52.74
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

4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl 3-methyloxirane-2-carboxylate
CID 129069588
butyl (1R,2R,4R,5S,6R)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate
CID 98156367
(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
2-[3,5-bis[2-(3-oxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 9-oxatricyclo[4.3.0.02,8]nonane-4-carboxylate
CID 146582336
(4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-ylamino) 2-aminoprop-2-enoate
CID 163928861
2-(3-oxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)ethanesulfonic acid
CID 129061739
3-hydroxypropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 59366082
[(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
3-(1-hydroxycyclopentyl)propyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 23517407
7-oxabicyclo[2.2.1]heptan-2-ylmethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 59912491
(2,5-dioxopyrrol-1-yl)methyl 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate
CID 21305620

Frequently Asked Questions

What is the IUPAC name of 2-(7-oxo-1-bicyclo[2.2.1]heptanyl)ethyl 4-oxatetracyclo[6.2.1.02,7.03,5]undecane-9-carboxylate?
The IUPAC name of 2-(7-oxo-1-bicyclo[2.2.1]heptanyl)ethyl 4-oxatetracyclo[6.2.1.02,7.03,5]undecane-9-carboxylate (CID 102330127) is 2-(7-oxo-1-bicyclo[2.2.1]heptanyl)ethyl 4-oxatetracyclo[6.2.1.02,7.03,5]undecane-9-carboxylate.
What is the SMILES notation for 2-(7-oxo-1-bicyclo[2.2.1]heptanyl)ethyl 4-oxatetracyclo[6.2.1.02,7.03,5]undecane-9-carboxylate?
The canonical SMILES for 2-(7-oxo-1-bicyclo[2.2.1]heptanyl)ethyl 4-oxatetracyclo[6.2.1.02,7.03,5]undecane-9-carboxylate is O=C(OCCC12CCC(CC1)C2=O)C1CC2CC1C1CC3OC3C21.
What is the InChIKey of 2-(7-oxo-1-bicyclo[2.2.1]heptanyl)ethyl 4-oxatetracyclo[6.2.1.02,7.03,5]undecane-9-carboxylate?
The InChIKey is LMABANAIMPFJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4/c21-18-10-1-3-20(18,4-2-10)5-6-23-19(22)14-8-11-7-12(14)13-9-15-17(24-15)16(11)13/h10-17H,1-9H2.
What are the key properties of 2-(7-oxo-1-bicyclo[2.2.1]heptanyl)ethyl 4-oxatetracyclo[6.2.1.02,7.03,5]undecane-9-carboxylate?
2-(7-oxo-1-bicyclo[2.2.1]heptanyl)ethyl 4-oxatetracyclo[6.2.1.02,7.03,5]undecane-9-carboxylate has a molecular weight of 330.42 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-oxo-1-bicyclo[2.2.1]heptanyl)ethyl 4-oxatetracyclo[6.2.1.02,7.03,5]undecane-9-carboxylate is sourced from PubChem (CID 102330127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).