[(1S,9S,10R)-9-(2-phenylmethoxyethyl)-12-oxatricyclo[7.2.1.01,6]dodec-7-en-10-yl]oxy-tri(propan-2-yl)silane

C29H46O3Si — CID 139254996

IUPAC[(1S,9S,10R)-9-(2-phenylmethoxyethyl)-12-oxatricyclo[7.2.1.01,6]dodec-7-en-10-yl]oxy-tri(propan-2-yl)silane
SMILESCC(C)[Si](O[C@@H]1C[C@@]23CCCCC2C=C[C@]1(CCOCc1ccccc1)O3)(C(C)C)C(C)C
InChIInChI=1S/C29H46O3Si/c1-22(2)33(23(3)4,24(5)6)31-27-20-29-16-11-10-14-26(29)15-17-28(27,32-29)18-19-30-21-25-12-8-7-9-13-25/h7-9,12-13,15,17,22-24,26-27H,10-11,14,16,18-21H2,1-6H3/t26?,27-,28-,29+/m1/s1
InChIKeySQTCWRFEALXNOU-OSKVWWJJSA-N
MW470.77 g/mol
LogP7.81
Rot. Bonds10

About [(1S,9S,10R)-9-(2-phenylmethoxyethyl)-12-oxatricyclo[7.2.1.01,6]dodec-7-en-10-yl]oxy-tri(propan-2-yl)silane

[(1S,9S,10R)-9-(2-phenylmethoxyethyl)-12-oxatricyclo[7.2.1.01,6]dodec-7-en-10-yl]oxy-tri(propan-2-yl)silane (PubChem CID 139254996) has the molecular formula C29H46O3Si and a molecular weight of 470.77 g/mol. Its IUPAC name is [(1S,9S,10R)-9-(2-phenylmethoxyethyl)-12-oxatricyclo[7.2.1.01,6]dodec-7-en-10-yl]oxy-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[(1S,9S,10R)-9-(2-phenylmethoxyethyl)-12-oxatricyclo[7.2.1.01,6]dodec-7-en-10-yl]oxy-tri(propan-2-yl)silane
PubChem CID139254996
Molecular FormulaC29H46O3Si
Molecular Weight470.77 g/mol
Exact Mass470.32
IUPAC Name[(1S,9S,10R)-9-(2-phenylmethoxyethyl)-12-oxatricyclo[7.2.1.01,6]dodec-7-en-10-yl]oxy-tri(propan-2-yl)silane
SMILESCC(C)[Si](O[C@@H]1C[C@@]23CCCCC2C=C[C@]1(CCOCc1ccccc1)O3)(C(C)C)C(C)C
InChIInChI=1S/C29H46O3Si/c1-22(2)33(23(3)4,24(5)6)31-27-20-29-16-11-10-14-26(29)15-17-28(27,32-29)18-19-30-21-25-12-8-7-9-13-25/h7-9,12-13,15,17,22-24,26-27H,10-11,14,16,18-21H2,1-6H3/t26?,27-,28-,29+/m1/s1
InChIKeySQTCWRFEALXNOU-OSKVWWJJSA-N
XLogP7.81
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.77
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,9S,10R)-9-(2-phenylmethoxyethyl)-12-oxatricyclo[7.2.1.01,6]dodec-7-en-10-yl]oxy-tri(propan-2-yl)silane with MolForge

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Related Compounds

[(1S,9S,10R)-9-methyl-12-oxatricyclo[7.2.1.01,6]dodec-7-en-10-yl]oxy-tri(propan-2-yl)silane
CID 139254989
(1R,3R,6S,7R,9S,11R,13S,15S,17R,19S)-7-(hydroxymethyl)-15-(2-phenylmethoxyethyl)-19-tri(propan-2-yl)silyloxy-2,8,12,16-tetraoxatetracyclo[9.8.0.03,9.013,17]nonadecane-1,6-diol
CID 134882610
2-[1-(iodomethyl)cyclohexyl]ethoxymethylbenzene
CID 142666822
1-cyclobutyl-N-methyl-3-phenylmethoxypropan-1-amine
CID 131141450
(2R)-2-methyl-2-(3-phenylmethoxypropyl)cyclohexan-1-ol
CID 131850860
2-[1-(2-phenylmethoxyethyl)cyclohexyl]ethanol
CID 59714985
(2-methyl-4-phenylmethoxybutyl)-tri(propan-2-yl)silane
CID 175085284
2-methyl-2-(2-phenylmethoxyethyl)oxolane
CID 151587954
N-methyl-1-[1-(2-phenylmethoxyethyl)cyclopropyl]ethanamine
CID 130537033
2-[(1R,3S,5R,6S,8R,10S,12R,13S)-12-methyl-13-phenylmethoxy-12-(2-phenylmethoxyethyl)-5-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]ethanol
CID 11193188
[1-(3-phenylmethoxypropyl)cyclobutyl]methanol
CID 11264817
3-[1-(bromomethyl)-3-methylcyclobutyl]propoxymethylbenzene
CID 165445921

Frequently Asked Questions

What is the IUPAC name of [(1S,9S,10R)-9-(2-phenylmethoxyethyl)-12-oxatricyclo[7.2.1.01,6]dodec-7-en-10-yl]oxy-tri(propan-2-yl)silane?
The IUPAC name of [(1S,9S,10R)-9-(2-phenylmethoxyethyl)-12-oxatricyclo[7.2.1.01,6]dodec-7-en-10-yl]oxy-tri(propan-2-yl)silane (CID 139254996) is [(1S,9S,10R)-9-(2-phenylmethoxyethyl)-12-oxatricyclo[7.2.1.01,6]dodec-7-en-10-yl]oxy-tri(propan-2-yl)silane.
What is the SMILES notation for [(1S,9S,10R)-9-(2-phenylmethoxyethyl)-12-oxatricyclo[7.2.1.01,6]dodec-7-en-10-yl]oxy-tri(propan-2-yl)silane?
The canonical SMILES for [(1S,9S,10R)-9-(2-phenylmethoxyethyl)-12-oxatricyclo[7.2.1.01,6]dodec-7-en-10-yl]oxy-tri(propan-2-yl)silane is CC(C)[Si](O[C@@H]1C[C@@]23CCCCC2C=C[C@]1(CCOCc1ccccc1)O3)(C(C)C)C(C)C.
What is the InChIKey of [(1S,9S,10R)-9-(2-phenylmethoxyethyl)-12-oxatricyclo[7.2.1.01,6]dodec-7-en-10-yl]oxy-tri(propan-2-yl)silane?
The InChIKey is SQTCWRFEALXNOU-OSKVWWJJSA-N. The full InChI is InChI=1S/C29H46O3Si/c1-22(2)33(23(3)4,24(5)6)31-27-20-29-16-11-10-14-26(29)15-17-28(27,32-29)18-19-30-21-25-12-8-7-9-13-25/h7-9,12-13,15,17,22-24,26-27H,10-11,14,16,18-21H2,1-6H3/t26?,27-,28-,29+/m1/s1.
What are the key properties of [(1S,9S,10R)-9-(2-phenylmethoxyethyl)-12-oxatricyclo[7.2.1.01,6]dodec-7-en-10-yl]oxy-tri(propan-2-yl)silane?
[(1S,9S,10R)-9-(2-phenylmethoxyethyl)-12-oxatricyclo[7.2.1.01,6]dodec-7-en-10-yl]oxy-tri(propan-2-yl)silane has a molecular weight of 470.77 g/mol, XLogP of 7.81, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9S,10R)-9-(2-phenylmethoxyethyl)-12-oxatricyclo[7.2.1.01,6]dodec-7-en-10-yl]oxy-tri(propan-2-yl)silane is sourced from PubChem (CID 139254996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).