(1S,4R,5R,7S,11R)-11-butyl-4-[tert-butyl(dimethyl)silyl]oxytricyclo[5.3.1.01,5]undecan-6-one

C21H38O2Si — CID 10807820

IUPAC(1S,4R,5R,7S,11R)-11-butyl-4-[tert-butyl(dimethyl)silyl]oxytricyclo[5.3.1.01,5]undecan-6-one
SMILESCCCC[C@@H]1[C@@H]2CCC[C@]13CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3C2=O
InChIInChI=1S/C21H38O2Si/c1-7-8-11-16-15-10-9-13-21(16)14-12-17(18(21)19(15)22)23-24(5,6)20(2,3)4/h15-18H,7-14H2,1-6H3/t15-,16+,17+,18+,21-/m0/s1
InChIKeyBJNAIQOJNJKHQX-CXBOPNHVSA-N
MW350.62 g/mol
LogP5.96
Rot. Bonds5

About (1S,4R,5R,7S,11R)-11-butyl-4-[tert-butyl(dimethyl)silyl]oxytricyclo[5.3.1.01,5]undecan-6-one

(1S,4R,5R,7S,11R)-11-butyl-4-[tert-butyl(dimethyl)silyl]oxytricyclo[5.3.1.01,5]undecan-6-one (PubChem CID 10807820) has the molecular formula C21H38O2Si and a molecular weight of 350.62 g/mol. Its IUPAC name is (1S,4R,5R,7S,11R)-11-butyl-4-[tert-butyl(dimethyl)silyl]oxytricyclo[5.3.1.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,4R,5R,7S,11R)-11-butyl-4-[tert-butyl(dimethyl)silyl]oxytricyclo[5.3.1.01,5]undecan-6-one
PubChem CID10807820
Molecular FormulaC21H38O2Si
Molecular Weight350.62 g/mol
Exact Mass350.26
IUPAC Name(1S,4R,5R,7S,11R)-11-butyl-4-[tert-butyl(dimethyl)silyl]oxytricyclo[5.3.1.01,5]undecan-6-one
SMILESCCCC[C@@H]1[C@@H]2CCC[C@]13CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3C2=O
InChIInChI=1S/C21H38O2Si/c1-7-8-11-16-15-10-9-13-21(16)14-12-17(18(21)19(15)22)23-24(5,6)20(2,3)4/h15-18H,7-14H2,1-6H3/t15-,16+,17+,18+,21-/m0/s1
InChIKeyBJNAIQOJNJKHQX-CXBOPNHVSA-N
XLogP5.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.62
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R,7S,11R)-11-butyl-4-[tert-butyl(dimethyl)silyl]oxytricyclo[5.3.1.01,5]undecan-6-one?
The IUPAC name of (1S,4R,5R,7S,11R)-11-butyl-4-[tert-butyl(dimethyl)silyl]oxytricyclo[5.3.1.01,5]undecan-6-one (CID 10807820) is (1S,4R,5R,7S,11R)-11-butyl-4-[tert-butyl(dimethyl)silyl]oxytricyclo[5.3.1.01,5]undecan-6-one.
What is the SMILES notation for (1S,4R,5R,7S,11R)-11-butyl-4-[tert-butyl(dimethyl)silyl]oxytricyclo[5.3.1.01,5]undecan-6-one?
The canonical SMILES for (1S,4R,5R,7S,11R)-11-butyl-4-[tert-butyl(dimethyl)silyl]oxytricyclo[5.3.1.01,5]undecan-6-one is CCCC[C@@H]1[C@@H]2CCC[C@]13CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3C2=O.
What is the InChIKey of (1S,4R,5R,7S,11R)-11-butyl-4-[tert-butyl(dimethyl)silyl]oxytricyclo[5.3.1.01,5]undecan-6-one?
The InChIKey is BJNAIQOJNJKHQX-CXBOPNHVSA-N. The full InChI is InChI=1S/C21H38O2Si/c1-7-8-11-16-15-10-9-13-21(16)14-12-17(18(21)19(15)22)23-24(5,6)20(2,3)4/h15-18H,7-14H2,1-6H3/t15-,16+,17+,18+,21-/m0/s1.
What are the key properties of (1S,4R,5R,7S,11R)-11-butyl-4-[tert-butyl(dimethyl)silyl]oxytricyclo[5.3.1.01,5]undecan-6-one?
(1S,4R,5R,7S,11R)-11-butyl-4-[tert-butyl(dimethyl)silyl]oxytricyclo[5.3.1.01,5]undecan-6-one has a molecular weight of 350.62 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R,7S,11R)-11-butyl-4-[tert-butyl(dimethyl)silyl]oxytricyclo[5.3.1.01,5]undecan-6-one is sourced from PubChem (CID 10807820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).