(11-chloro-3-oxo-7-oxatetracyclo[6.4.0.02,6.04,9]dodec-10-en-12-yl) acetate

C13H13ClO4 — CID 12727226

IUPAC(11-chloro-3-oxo-7-oxatetracyclo[6.4.0.02,6.04,9]dodec-10-en-12-yl) acetate
SMILESCC(=O)OC1C(Cl)=CC2C3CC4OC2C1C4C3=O
InChIInChI=1S/C13H13ClO4/c1-4(15)17-13-7(14)2-6-5-3-8-9(11(5)16)10(13)12(6)18-8/h2,5-6,8-10,12-13H,3H2,1H3
InChIKeyZFXFUXSBLDHVNM-UHFFFAOYSA-N
MW268.70 g/mol
LogP1.27
Rot. Bonds1

About (11-chloro-3-oxo-7-oxatetracyclo[6.4.0.02,6.04,9]dodec-10-en-12-yl) acetate

(11-chloro-3-oxo-7-oxatetracyclo[6.4.0.02,6.04,9]dodec-10-en-12-yl) acetate (PubChem CID 12727226) has the molecular formula C13H13ClO4 and a molecular weight of 268.70 g/mol. Its IUPAC name is (11-chloro-3-oxo-7-oxatetracyclo[6.4.0.02,6.04,9]dodec-10-en-12-yl) acetate.

Molecular Properties

Compound Name(11-chloro-3-oxo-7-oxatetracyclo[6.4.0.02,6.04,9]dodec-10-en-12-yl) acetate
PubChem CID12727226
Molecular FormulaC13H13ClO4
Molecular Weight268.70 g/mol
Exact Mass268.05
IUPAC Name(11-chloro-3-oxo-7-oxatetracyclo[6.4.0.02,6.04,9]dodec-10-en-12-yl) acetate
SMILESCC(=O)OC1C(Cl)=CC2C3CC4OC2C1C4C3=O
InChIInChI=1S/C13H13ClO4/c1-4(15)17-13-7(14)2-6-5-3-8-9(11(5)16)10(13)12(6)18-8/h2,5-6,8-10,12-13H,3H2,1H3
InChIKeyZFXFUXSBLDHVNM-UHFFFAOYSA-N
XLogP1.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (11-chloro-3-oxo-7-oxatetracyclo[6.4.0.02,6.04,9]dodec-10-en-12-yl) acetate?
The IUPAC name of (11-chloro-3-oxo-7-oxatetracyclo[6.4.0.02,6.04,9]dodec-10-en-12-yl) acetate (CID 12727226) is (11-chloro-3-oxo-7-oxatetracyclo[6.4.0.02,6.04,9]dodec-10-en-12-yl) acetate.
What is the SMILES notation for (11-chloro-3-oxo-7-oxatetracyclo[6.4.0.02,6.04,9]dodec-10-en-12-yl) acetate?
The canonical SMILES for (11-chloro-3-oxo-7-oxatetracyclo[6.4.0.02,6.04,9]dodec-10-en-12-yl) acetate is CC(=O)OC1C(Cl)=CC2C3CC4OC2C1C4C3=O.
What is the InChIKey of (11-chloro-3-oxo-7-oxatetracyclo[6.4.0.02,6.04,9]dodec-10-en-12-yl) acetate?
The InChIKey is ZFXFUXSBLDHVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO4/c1-4(15)17-13-7(14)2-6-5-3-8-9(11(5)16)10(13)12(6)18-8/h2,5-6,8-10,12-13H,3H2,1H3.
What are the key properties of (11-chloro-3-oxo-7-oxatetracyclo[6.4.0.02,6.04,9]dodec-10-en-12-yl) acetate?
(11-chloro-3-oxo-7-oxatetracyclo[6.4.0.02,6.04,9]dodec-10-en-12-yl) acetate has a molecular weight of 268.70 g/mol, XLogP of 1.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11-chloro-3-oxo-7-oxatetracyclo[6.4.0.02,6.04,9]dodec-10-en-12-yl) acetate is sourced from PubChem (CID 12727226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).