(1S,4R,6S,12S)-6-hydroxy-6-methyl-8-trimethylsilyl-3-oxatricyclo[5.4.1.04,12]dodec-7-en-2-one

C15H24O3Si — CID 50901423

IUPAC(1S,4R,6S,12S)-6-hydroxy-6-methyl-8-trimethylsilyl-3-oxatricyclo[5.4.1.04,12]dodec-7-en-2-one
SMILESC[C@]1(O)C[C@H]2OC(=O)[C@H]3CCCC([Si](C)(C)C)=C1[C@H]32
InChIInChI=1S/C15H24O3Si/c1-15(17)8-10-12-9(14(16)18-10)6-5-7-11(13(12)15)19(2,3)4/h9-10,12,17H,5-8H2,1-4H3/t9-,10+,12+,15-/m0/s1
InChIKeyKYPUEVXJLRPIAQ-MAWWSGROSA-N
MW280.44 g/mol
LogP2.66
Rot. Bonds1

About (1S,4R,6S,12S)-6-hydroxy-6-methyl-8-trimethylsilyl-3-oxatricyclo[5.4.1.04,12]dodec-7-en-2-one

(1S,4R,6S,12S)-6-hydroxy-6-methyl-8-trimethylsilyl-3-oxatricyclo[5.4.1.04,12]dodec-7-en-2-one (PubChem CID 50901423) has the molecular formula C15H24O3Si and a molecular weight of 280.44 g/mol. Its IUPAC name is (1S,4R,6S,12S)-6-hydroxy-6-methyl-8-trimethylsilyl-3-oxatricyclo[5.4.1.04,12]dodec-7-en-2-one.

Molecular Properties

Compound Name(1S,4R,6S,12S)-6-hydroxy-6-methyl-8-trimethylsilyl-3-oxatricyclo[5.4.1.04,12]dodec-7-en-2-one
PubChem CID50901423
Molecular FormulaC15H24O3Si
Molecular Weight280.44 g/mol
Exact Mass280.15
IUPAC Name(1S,4R,6S,12S)-6-hydroxy-6-methyl-8-trimethylsilyl-3-oxatricyclo[5.4.1.04,12]dodec-7-en-2-one
SMILESC[C@]1(O)C[C@H]2OC(=O)[C@H]3CCCC([Si](C)(C)C)=C1[C@H]32
InChIInChI=1S/C15H24O3Si/c1-15(17)8-10-12-9(14(16)18-10)6-5-7-11(13(12)15)19(2,3)4/h9-10,12,17H,5-8H2,1-4H3/t9-,10+,12+,15-/m0/s1
InChIKeyKYPUEVXJLRPIAQ-MAWWSGROSA-N
XLogP2.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,3aR,5R,5aS,6S,8R,9aR)-6,8-dihydroxy-1,5,8-trimethyl-1,3a,4,5,5a,6,7,9a-octahydroazuleno[6,5-b]furan-2-one
CID 101526592
(1R,4S,6R,11R)-8-ethoxy-6-hydroxy-6-methyl-3-oxatricyclo[5.3.1.04,11]undec-7-en-2-one
CID 166441323
(3aR,4R,5R,6aS)-4-[(E)-3-hydroxy-3-methyloct-1-enyl]-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 44249486
(3aR,4R,5R,6aS)-4-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 68741032
(3aR,4R,5R)-4-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 68741034
(3aR,4R,5R,6aS)-4-[(3S)-3-hydroxy-3-methyloct-1-enyl]-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 68741036
(4R,5R,6aS)-4-[(E)-3-hydroxy-3-methyloct-1-enyl]-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70923234
(4R,5R,6aS)-4-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70923236
(4R,5R,6aS)-4-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70923238
(5R,6aS)-4-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70923254
(3aR,4R,5R,6aS)-4-(3-hydroxy-3-methyloct-1-enyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 91271104
(3aR,4R,6aS)-4-[(E)-3-hydroxy-3-methyloct-1-enyl]-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 173863433

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,12S)-6-hydroxy-6-methyl-8-trimethylsilyl-3-oxatricyclo[5.4.1.04,12]dodec-7-en-2-one?
The IUPAC name of (1S,4R,6S,12S)-6-hydroxy-6-methyl-8-trimethylsilyl-3-oxatricyclo[5.4.1.04,12]dodec-7-en-2-one (CID 50901423) is (1S,4R,6S,12S)-6-hydroxy-6-methyl-8-trimethylsilyl-3-oxatricyclo[5.4.1.04,12]dodec-7-en-2-one.
What is the SMILES notation for (1S,4R,6S,12S)-6-hydroxy-6-methyl-8-trimethylsilyl-3-oxatricyclo[5.4.1.04,12]dodec-7-en-2-one?
The canonical SMILES for (1S,4R,6S,12S)-6-hydroxy-6-methyl-8-trimethylsilyl-3-oxatricyclo[5.4.1.04,12]dodec-7-en-2-one is C[C@]1(O)C[C@H]2OC(=O)[C@H]3CCCC([Si](C)(C)C)=C1[C@H]32.
What is the InChIKey of (1S,4R,6S,12S)-6-hydroxy-6-methyl-8-trimethylsilyl-3-oxatricyclo[5.4.1.04,12]dodec-7-en-2-one?
The InChIKey is KYPUEVXJLRPIAQ-MAWWSGROSA-N. The full InChI is InChI=1S/C15H24O3Si/c1-15(17)8-10-12-9(14(16)18-10)6-5-7-11(13(12)15)19(2,3)4/h9-10,12,17H,5-8H2,1-4H3/t9-,10+,12+,15-/m0/s1.
What are the key properties of (1S,4R,6S,12S)-6-hydroxy-6-methyl-8-trimethylsilyl-3-oxatricyclo[5.4.1.04,12]dodec-7-en-2-one?
(1S,4R,6S,12S)-6-hydroxy-6-methyl-8-trimethylsilyl-3-oxatricyclo[5.4.1.04,12]dodec-7-en-2-one has a molecular weight of 280.44 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,12S)-6-hydroxy-6-methyl-8-trimethylsilyl-3-oxatricyclo[5.4.1.04,12]dodec-7-en-2-one is sourced from PubChem (CID 50901423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).