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

C26H46O2Si — CID 11189301

IUPAC(1S,2R,4S,6S,7R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-nonyltricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCCCCCCCCC[C@@]1(CO[Si](C)(C)C(C)(C)C)C[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C26H46O2Si/c1-7-8-9-10-11-12-13-16-26(19-28-29(5,6)25(2,3)4)18-22-20-14-15-21(17-20)23(22)24(26)27/h14-15,20-23H,7-13,16-19H2,1-6H3/t20-,21+,22-,23+,26-/m0/s1
InChIKeyFIYGJVQMKUZPPU-AIDKGEFFSA-N
MW418.74 g/mol
LogP7.55
Rot. Bonds11

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

(1S,2R,4S,6S,7R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-nonyltricyclo[5.2.1.02,6]dec-8-en-3-one (PubChem CID 11189301) has the molecular formula C26H46O2Si and a molecular weight of 418.74 g/mol. Its IUPAC name is (1S,2R,4S,6S,7R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-nonyltricyclo[5.2.1.02,6]dec-8-en-3-one.

Molecular Properties

Compound Name(1S,2R,4S,6S,7R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-nonyltricyclo[5.2.1.02,6]dec-8-en-3-one
PubChem CID11189301
Molecular FormulaC26H46O2Si
Molecular Weight418.74 g/mol
Exact Mass418.33
IUPAC Name(1S,2R,4S,6S,7R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-nonyltricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCCCCCCCCC[C@@]1(CO[Si](C)(C)C(C)(C)C)C[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C26H46O2Si/c1-7-8-9-10-11-12-13-16-26(19-28-29(5,6)25(2,3)4)18-22-20-14-15-21(17-20)23(22)24(26)27/h14-15,20-23H,7-13,16-19H2,1-6H3/t20-,21+,22-,23+,26-/m0/s1
InChIKeyFIYGJVQMKUZPPU-AIDKGEFFSA-N
XLogP7.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.74
LogP ≤ 57.55
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'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,6S,7R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-nonyltricyclo[5.2.1.02,6]dec-8-en-3-one?
The IUPAC name of (1S,2R,4S,6S,7R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-nonyltricyclo[5.2.1.02,6]dec-8-en-3-one (CID 11189301) is (1S,2R,4S,6S,7R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-nonyltricyclo[5.2.1.02,6]dec-8-en-3-one.
What is the SMILES notation for (1S,2R,4S,6S,7R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-nonyltricyclo[5.2.1.02,6]dec-8-en-3-one?
The canonical SMILES for (1S,2R,4S,6S,7R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-nonyltricyclo[5.2.1.02,6]dec-8-en-3-one is CCCCCCCCC[C@@]1(CO[Si](C)(C)C(C)(C)C)C[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1S,2R,4S,6S,7R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-nonyltricyclo[5.2.1.02,6]dec-8-en-3-one?
The InChIKey is FIYGJVQMKUZPPU-AIDKGEFFSA-N. The full InChI is InChI=1S/C26H46O2Si/c1-7-8-9-10-11-12-13-16-26(19-28-29(5,6)25(2,3)4)18-22-20-14-15-21(17-20)23(22)24(26)27/h14-15,20-23H,7-13,16-19H2,1-6H3/t20-,21+,22-,23+,26-/m0/s1.
What are the key properties of (1S,2R,4S,6S,7R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-nonyltricyclo[5.2.1.02,6]dec-8-en-3-one?
(1S,2R,4S,6S,7R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-nonyltricyclo[5.2.1.02,6]dec-8-en-3-one has a molecular weight of 418.74 g/mol, XLogP of 7.55, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,6S,7R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-nonyltricyclo[5.2.1.02,6]dec-8-en-3-one is sourced from PubChem (CID 11189301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).