3-[2-[(1S,2S,6R,7S,8R)-2,5,5,8-tetramethyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodec-9-en-7-yl]ethyl]cyclopent-2-en-1-one

C21H32O2Si — CID 122373635

IUPAC3-[2-[(1S,2S,6R,7S,8R)-2,5,5,8-tetramethyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodec-9-en-7-yl]ethyl]cyclopent-2-en-1-one
SMILESC[C@@H]1CO[Si](C)(C)[C@@H]2[C@@H](CCC3=CC(=O)CC3)[C@@]3(C)C=C[C@@]12CC3
InChIInChI=1S/C21H32O2Si/c1-15-14-23-24(3,4)19-18(8-6-16-5-7-17(22)13-16)20(2)9-11-21(15,19)12-10-20/h9,11,13,15,18-19H,5-8,10,12,14H2,1-4H3/t15-,18-,19-,20+,21-/m1/s1
InChIKeyDAVMXFRADZNNPN-TZSPXAHUSA-N
MW344.57 g/mol
LogP5.27
Rot. Bonds3

About 3-[2-[(1S,2S,6R,7S,8R)-2,5,5,8-tetramethyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodec-9-en-7-yl]ethyl]cyclopent-2-en-1-one

3-[2-[(1S,2S,6R,7S,8R)-2,5,5,8-tetramethyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodec-9-en-7-yl]ethyl]cyclopent-2-en-1-one (PubChem CID 122373635) has the molecular formula C21H32O2Si and a molecular weight of 344.57 g/mol. Its IUPAC name is 3-[2-[(1S,2S,6R,7S,8R)-2,5,5,8-tetramethyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodec-9-en-7-yl]ethyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-[2-[(1S,2S,6R,7S,8R)-2,5,5,8-tetramethyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodec-9-en-7-yl]ethyl]cyclopent-2-en-1-one
PubChem CID122373635
Molecular FormulaC21H32O2Si
Molecular Weight344.57 g/mol
Exact Mass344.22
IUPAC Name3-[2-[(1S,2S,6R,7S,8R)-2,5,5,8-tetramethyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodec-9-en-7-yl]ethyl]cyclopent-2-en-1-one
SMILESC[C@@H]1CO[Si](C)(C)[C@@H]2[C@@H](CCC3=CC(=O)CC3)[C@@]3(C)C=C[C@@]12CC3
InChIInChI=1S/C21H32O2Si/c1-15-14-23-24(3,4)19-18(8-6-16-5-7-17(22)13-16)20(2)9-11-21(15,19)12-10-20/h9,11,13,15,18-19H,5-8,10,12,14H2,1-4H3/t15-,18-,19-,20+,21-/m1/s1
InChIKeyDAVMXFRADZNNPN-TZSPXAHUSA-N
XLogP5.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.57
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[2-[(1S,2S,6R,7S,8R)-2,5,5,8-tetramethyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodec-9-en-7-yl]ethyl]cyclopent-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S,2S,6R,7S,8R)-2,5,5,8-tetramethyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodec-9-en-7-yl]ethyl]cyclopent-2-en-1-one?
The IUPAC name of 3-[2-[(1S,2S,6R,7S,8R)-2,5,5,8-tetramethyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodec-9-en-7-yl]ethyl]cyclopent-2-en-1-one (CID 122373635) is 3-[2-[(1S,2S,6R,7S,8R)-2,5,5,8-tetramethyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodec-9-en-7-yl]ethyl]cyclopent-2-en-1-one.
What is the SMILES notation for 3-[2-[(1S,2S,6R,7S,8R)-2,5,5,8-tetramethyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodec-9-en-7-yl]ethyl]cyclopent-2-en-1-one?
The canonical SMILES for 3-[2-[(1S,2S,6R,7S,8R)-2,5,5,8-tetramethyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodec-9-en-7-yl]ethyl]cyclopent-2-en-1-one is C[C@@H]1CO[Si](C)(C)[C@@H]2[C@@H](CCC3=CC(=O)CC3)[C@@]3(C)C=C[C@@]12CC3.
What is the InChIKey of 3-[2-[(1S,2S,6R,7S,8R)-2,5,5,8-tetramethyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodec-9-en-7-yl]ethyl]cyclopent-2-en-1-one?
The InChIKey is DAVMXFRADZNNPN-TZSPXAHUSA-N. The full InChI is InChI=1S/C21H32O2Si/c1-15-14-23-24(3,4)19-18(8-6-16-5-7-17(22)13-16)20(2)9-11-21(15,19)12-10-20/h9,11,13,15,18-19H,5-8,10,12,14H2,1-4H3/t15-,18-,19-,20+,21-/m1/s1.
What are the key properties of 3-[2-[(1S,2S,6R,7S,8R)-2,5,5,8-tetramethyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodec-9-en-7-yl]ethyl]cyclopent-2-en-1-one?
3-[2-[(1S,2S,6R,7S,8R)-2,5,5,8-tetramethyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodec-9-en-7-yl]ethyl]cyclopent-2-en-1-one has a molecular weight of 344.57 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1S,2S,6R,7S,8R)-2,5,5,8-tetramethyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodec-9-en-7-yl]ethyl]cyclopent-2-en-1-one is sourced from PubChem (CID 122373635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).