(10-acetyloxy-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl) acetate

C15H18O5 — CID 139828832

IUPAC(10-acetyloxy-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl) acetate
SMILESCC(=O)OC1C(OC(C)=O)C2OC1C1C3C=CC(C3)C21
InChIInChI=1S/C15H18O5/c1-6(16)18-14-12-10-8-3-4-9(5-8)11(10)13(20-12)15(14)19-7(2)17/h3-4,8-15H,5H2,1-2H3
InChIKeyNNISQAYHYQKRFW-UHFFFAOYSA-N
MW278.30 g/mol
LogP1.07
Rot. Bonds2

About (10-acetyloxy-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl) acetate

(10-acetyloxy-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl) acetate (PubChem CID 139828832) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is (10-acetyloxy-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl) acetate.

Molecular Properties

Compound Name(10-acetyloxy-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl) acetate
PubChem CID139828832
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name(10-acetyloxy-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl) acetate
SMILESCC(=O)OC1C(OC(C)=O)C2OC1C1C3C=CC(C3)C21
InChIInChI=1S/C15H18O5/c1-6(16)18-14-12-10-8-3-4-9(5-8)11(10)13(20-12)15(14)19-7(2)17/h3-4,8-15H,5H2,1-2H3
InChIKeyNNISQAYHYQKRFW-UHFFFAOYSA-N
XLogP1.07
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(7-acetyloxy-6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-enyl) acetate
CID 139797062
(3-chloro-2-bicyclo[2.2.1]hept-5-enyl) acetate
CID 66903254
4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl acetate
CID 139797076
(3-propyl-2-bicyclo[2.2.1]hept-5-enyl) acetate
CID 59748330
[(1R,2R,3S,4R,6R,7S,8R)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] acetate
CID 124895627
[(1S,2S,5R,6R)-5-acetyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 11218099
methyl 10-[(2-methylpropan-2-yl)oxycarbonyloxy]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate
CID 139828916
(3-ethyl-2-bicyclo[2.2.1]hept-5-enyl) acetate
CID 59748190
[(1S,3R,4R,5S,6S,8R,9R,10S)-5,9,10-triacetyloxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] acetate
CID 56653848
[(1R,2R,3R,4R,5S,6S)-3-acetyloxy-5-bromo-6-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl] acetate
CID 102355479
11,12-dimethoxy-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-4-ene
CID 139828915
[(1S,2R,3R,6S,7S,8R)-6-hydroxy-4-methyl-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate
CID 11053576

Frequently Asked Questions

What is the IUPAC name of (10-acetyloxy-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl) acetate?
The IUPAC name of (10-acetyloxy-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl) acetate (CID 139828832) is (10-acetyloxy-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl) acetate.
What is the SMILES notation for (10-acetyloxy-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl) acetate?
The canonical SMILES for (10-acetyloxy-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl) acetate is CC(=O)OC1C(OC(C)=O)C2OC1C1C3C=CC(C3)C21.
What is the InChIKey of (10-acetyloxy-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl) acetate?
The InChIKey is NNISQAYHYQKRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-6(16)18-14-12-10-8-3-4-9(5-8)11(10)13(20-12)15(14)19-7(2)17/h3-4,8-15H,5H2,1-2H3.
What are the key properties of (10-acetyloxy-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl) acetate?
(10-acetyloxy-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl) acetate has a molecular weight of 278.30 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10-acetyloxy-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl) acetate is sourced from PubChem (CID 139828832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).