(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

C29H48O2Si — CID 11113242

IUPAC(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
SMILESCCC#CC[C@H]1C(=O)[C@@H]2[C@H]([C@@H]1CCCCCCCCO[Si](C)(C)C(C)(C)C)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C29H48O2Si/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/h18-19,22-27H,7,9-12,14-17,20-21H2,1-6H3/t22-,23+,24-,25-,26+,27+/m1/s1
InChIKeyACBFQZXSHQFNLA-PXCGUVFGSA-N
MW456.79 g/mol
LogP7.80
Rot. Bonds11

About (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

(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 (PubChem CID 11113242) has the molecular formula C29H48O2Si and a molecular weight of 456.79 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11113242
Molecular FormulaC29H48O2Si
Molecular Weight456.79 g/mol
Exact Mass456.34
IUPAC Name(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
SMILESCCC#CC[C@H]1C(=O)[C@@H]2[C@H]([C@@H]1CCCCCCCCO[Si](C)(C)C(C)(C)C)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C29H48O2Si/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/h18-19,22-27H,7,9-12,14-17,20-21H2,1-6H3/t22-,23+,24-,25-,26+,27+/m1/s1
InChIKeyACBFQZXSHQFNLA-PXCGUVFGSA-N
XLogP7.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.79
LogP ≤ 57.80
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC#CC[C@H]1C(=O)[C@@H]2[C@H]([C@@H]1CCCCCCCCO[Si](C)(C)C(C)(C)C)[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (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?
The InChIKey is ACBFQZXSHQFNLA-PXCGUVFGSA-N. The full InChI is InChI=1S/C29H48O2Si/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/h18-19,22-27H,7,9-12,14-17,20-21H2,1-6H3/t22-,23+,24-,25-,26+,27+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 456.79 g/mol, XLogP of 7.80, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11113242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).