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

C25H42O2Si — CID 71724201

IUPAC(1S,2S,5S,6S,7R)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-methylidenetricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESC=C1C(=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/C25H42O2Si/c1-18-21(22-19-14-15-20(17-19)23(22)24(18)26)13-11-9-7-8-10-12-16-27-28(5,6)25(2,3)4/h14-15,19-23H,1,7-13,16-17H2,2-6H3/t19-,20+,21+,22-,23-/m0/s1
InChIKeyCIPFMJDCGKVVTP-NQQQLTFYSA-N
MW402.70 g/mol
LogP6.93
Rot. Bonds10

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

(1S,2S,5S,6S,7R)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-methylidenetricyclo[5.2.1.02,6]dec-8-en-3-one (PubChem CID 71724201) has the molecular formula C25H42O2Si and a molecular weight of 402.70 g/mol. Its IUPAC name is (1S,2S,5S,6S,7R)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-methylidenetricyclo[5.2.1.02,6]dec-8-en-3-one.

Molecular Properties

Compound Name(1S,2S,5S,6S,7R)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-methylidenetricyclo[5.2.1.02,6]dec-8-en-3-one
PubChem CID71724201
Molecular FormulaC25H42O2Si
Molecular Weight402.70 g/mol
Exact Mass402.30
IUPAC Name(1S,2S,5S,6S,7R)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-methylidenetricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESC=C1C(=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/C25H42O2Si/c1-18-21(22-19-14-15-20(17-19)23(22)24(18)26)13-11-9-7-8-10-12-16-27-28(5,6)25(2,3)4/h14-15,19-23H,1,7-13,16-17H2,2-6H3/t19-,20+,21+,22-,23-/m0/s1
InChIKeyCIPFMJDCGKVVTP-NQQQLTFYSA-N
XLogP6.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.70
LogP ≤ 56.93
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'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,6S,7R)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-methylidenetricyclo[5.2.1.02,6]dec-8-en-3-one?
The IUPAC name of (1S,2S,5S,6S,7R)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-methylidenetricyclo[5.2.1.02,6]dec-8-en-3-one (CID 71724201) is (1S,2S,5S,6S,7R)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-methylidenetricyclo[5.2.1.02,6]dec-8-en-3-one.
What is the SMILES notation for (1S,2S,5S,6S,7R)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-methylidenetricyclo[5.2.1.02,6]dec-8-en-3-one?
The canonical SMILES for (1S,2S,5S,6S,7R)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-methylidenetricyclo[5.2.1.02,6]dec-8-en-3-one is C=C1C(=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 (1S,2S,5S,6S,7R)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-methylidenetricyclo[5.2.1.02,6]dec-8-en-3-one?
The InChIKey is CIPFMJDCGKVVTP-NQQQLTFYSA-N. The full InChI is InChI=1S/C25H42O2Si/c1-18-21(22-19-14-15-20(17-19)23(22)24(18)26)13-11-9-7-8-10-12-16-27-28(5,6)25(2,3)4/h14-15,19-23H,1,7-13,16-17H2,2-6H3/t19-,20+,21+,22-,23-/m0/s1.
What are the key properties of (1S,2S,5S,6S,7R)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-methylidenetricyclo[5.2.1.02,6]dec-8-en-3-one?
(1S,2S,5S,6S,7R)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-methylidenetricyclo[5.2.1.02,6]dec-8-en-3-one has a molecular weight of 402.70 g/mol, XLogP of 6.93, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,6S,7R)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-methylidenetricyclo[5.2.1.02,6]dec-8-en-3-one is sourced from PubChem (CID 71724201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).