(1R,2S,4E,5S,6S,7S)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-pent-2-ynylidenetricyclo[5.2.1.02,6]dec-8-en-3-one

C29H46O2Si — CID 10972502

IUPAC(1R,2S,4E,5S,6S,7S)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-pent-2-ynylidenetricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCCC#C/C=C1/C(=O)[C@@H]2[C@@H]([C@@H]3C=C[C@H]2C3)[C@@H]1CCCCCCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H46O2Si/c1-7-8-13-17-25-24(26-22-18-19-23(21-22)27(26)28(25)30)16-14-11-9-10-12-15-20-31-32(5,6)29(2,3)4/h17-19,22-24,26-27H,7,9-12,14-16,20-21H2,1-6H3/b25-17+/t22-,23+,24-,26+,27+/m1/s1
InChIKeyCYQTVUBWMUDAEH-GORJLTATSA-N
MW454.77 g/mol
LogP7.72
Rot. Bonds10

About (1R,2S,4E,5S,6S,7S)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-pent-2-ynylidenetricyclo[5.2.1.02,6]dec-8-en-3-one

(1R,2S,4E,5S,6S,7S)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-pent-2-ynylidenetricyclo[5.2.1.02,6]dec-8-en-3-one (PubChem CID 10972502) has the molecular formula C29H46O2Si and a molecular weight of 454.77 g/mol. Its IUPAC name is (1R,2S,4E,5S,6S,7S)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-pent-2-ynylidenetricyclo[5.2.1.02,6]dec-8-en-3-one.

Molecular Properties

Compound Name(1R,2S,4E,5S,6S,7S)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-pent-2-ynylidenetricyclo[5.2.1.02,6]dec-8-en-3-one
PubChem CID10972502
Molecular FormulaC29H46O2Si
Molecular Weight454.77 g/mol
Exact Mass454.33
IUPAC Name(1R,2S,4E,5S,6S,7S)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-pent-2-ynylidenetricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCCC#C/C=C1/C(=O)[C@@H]2[C@@H]([C@@H]3C=C[C@H]2C3)[C@@H]1CCCCCCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H46O2Si/c1-7-8-13-17-25-24(26-22-18-19-23(21-22)27(26)28(25)30)16-14-11-9-10-12-15-20-31-32(5,6)29(2,3)4/h17-19,22-24,26-27H,7,9-12,14-16,20-21H2,1-6H3/b25-17+/t22-,23+,24-,26+,27+/m1/s1
InChIKeyCYQTVUBWMUDAEH-GORJLTATSA-N
XLogP7.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.77
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(1R,2S,3S,4S)-3-[2-tri(propan-2-yl)silyloxyethyl]-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-one
CID 11703011
(1R,2R,5S,6R,7S)-5-[tri(propan-2-yl)silyloxymethyl]tricyclo[5.2.1.02,6]dec-8-en-3-one
CID 25112090
(1R,7S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 138976285
(1R,2S,4E,5R,6R,7S)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-4-pent-2-ynylidenetricyclo[5.2.1.02,6]dec-8-en-3-one
CID 10863661
(1R,2S,4E,5S,6S,7S)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-[(E)-pent-2-enylidene]tricyclo[5.2.1.02,6]dec-8-en-3-one
CID 10906590
(1R,2S,4R,5S,6S,7S)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-pent-2-ynyltricyclo[5.2.1.02,6]dec-8-en-3-one
CID 11113242
(E)-2-(3-tert-Butyldimethylsilyloxy-3-cyclohexylprop-1-enyl)bicyclo[3,3,0]octan-6-one
CID 13241020
6-[(E)-3-tert-Butyldimethylsilyloxy-3-cyclohexylprop-1-enyl]-3-[(E)-4-methoxycarbonylbutylidene]bicyclo[3,3,0]octane-2-one
CID 20397203
4-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
CID 53665047
Methyl 5-[6-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3-oxo-1,3a,4,5,6,6a-hexahydropentalen-2-ylidene]pentanoate
CID 53876247
(5R,6S,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 161770862
(3aS,4R,5R,6aR)-4-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 174150556

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4E,5S,6S,7S)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-pent-2-ynylidenetricyclo[5.2.1.02,6]dec-8-en-3-one?
The IUPAC name of (1R,2S,4E,5S,6S,7S)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-pent-2-ynylidenetricyclo[5.2.1.02,6]dec-8-en-3-one (CID 10972502) is (1R,2S,4E,5S,6S,7S)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-pent-2-ynylidenetricyclo[5.2.1.02,6]dec-8-en-3-one.
What is the SMILES notation for (1R,2S,4E,5S,6S,7S)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-pent-2-ynylidenetricyclo[5.2.1.02,6]dec-8-en-3-one?
The canonical SMILES for (1R,2S,4E,5S,6S,7S)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-pent-2-ynylidenetricyclo[5.2.1.02,6]dec-8-en-3-one is CCC#C/C=C1/C(=O)[C@@H]2[C@@H]([C@@H]3C=C[C@H]2C3)[C@@H]1CCCCCCCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1R,2S,4E,5S,6S,7S)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-pent-2-ynylidenetricyclo[5.2.1.02,6]dec-8-en-3-one?
The InChIKey is CYQTVUBWMUDAEH-GORJLTATSA-N. The full InChI is InChI=1S/C29H46O2Si/c1-7-8-13-17-25-24(26-22-18-19-23(21-22)27(26)28(25)30)16-14-11-9-10-12-15-20-31-32(5,6)29(2,3)4/h17-19,22-24,26-27H,7,9-12,14-16,20-21H2,1-6H3/b25-17+/t22-,23+,24-,26+,27+/m1/s1.
What are the key properties of (1R,2S,4E,5S,6S,7S)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-pent-2-ynylidenetricyclo[5.2.1.02,6]dec-8-en-3-one?
(1R,2S,4E,5S,6S,7S)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-pent-2-ynylidenetricyclo[5.2.1.02,6]dec-8-en-3-one has a molecular weight of 454.77 g/mol, XLogP of 7.72, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4E,5S,6S,7S)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-pent-2-ynylidenetricyclo[5.2.1.02,6]dec-8-en-3-one is sourced from PubChem (CID 10972502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).