(1R,6S,7R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethyltricyclo[5.2.2.01,6]undeca-4,8-dien-3-one

C19H30O2Si — CID 10969199

IUPAC(1R,6S,7R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethyltricyclo[5.2.2.01,6]undeca-4,8-dien-3-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@@]23C=C[C@]1(C)[C@@]2(C)C=CC(=O)C3
InChIInChI=1S/C19H30O2Si/c1-16(2,3)22(6,7)21-15-13-19-11-10-17(15,4)18(19,5)9-8-14(20)12-19/h8-11,15H,12-13H2,1-7H3/t15-,17+,18-,19+/m1/s1
InChIKeySFGHKGXZDRZONJ-LULLPPNCSA-N
MW318.53 g/mol
LogP4.88
Rot. Bonds2

About (1R,6S,7R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethyltricyclo[5.2.2.01,6]undeca-4,8-dien-3-one

(1R,6S,7R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethyltricyclo[5.2.2.01,6]undeca-4,8-dien-3-one (PubChem CID 10969199) has the molecular formula C19H30O2Si and a molecular weight of 318.53 g/mol. Its IUPAC name is (1R,6S,7R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethyltricyclo[5.2.2.01,6]undeca-4,8-dien-3-one.

Molecular Properties

Compound Name(1R,6S,7R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethyltricyclo[5.2.2.01,6]undeca-4,8-dien-3-one
PubChem CID10969199
Molecular FormulaC19H30O2Si
Molecular Weight318.53 g/mol
Exact Mass318.20
IUPAC Name(1R,6S,7R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethyltricyclo[5.2.2.01,6]undeca-4,8-dien-3-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@@]23C=C[C@]1(C)[C@@]2(C)C=CC(=O)C3
InChIInChI=1S/C19H30O2Si/c1-16(2,3)22(6,7)21-15-13-19-11-10-17(15,4)18(19,5)9-8-14(20)12-19/h8-11,15H,12-13H2,1-7H3/t15-,17+,18-,19+/m1/s1
InChIKeySFGHKGXZDRZONJ-LULLPPNCSA-N
XLogP4.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.53
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (1R,6S,7R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethyltricyclo[5.2.2.01,6]undeca-4,8-dien-3-one?
The IUPAC name of (1R,6S,7R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethyltricyclo[5.2.2.01,6]undeca-4,8-dien-3-one (CID 10969199) is (1R,6S,7R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethyltricyclo[5.2.2.01,6]undeca-4,8-dien-3-one.
What is the SMILES notation for (1R,6S,7R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethyltricyclo[5.2.2.01,6]undeca-4,8-dien-3-one?
The canonical SMILES for (1R,6S,7R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethyltricyclo[5.2.2.01,6]undeca-4,8-dien-3-one is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@]23C=C[C@]1(C)[C@@]2(C)C=CC(=O)C3.
What is the InChIKey of (1R,6S,7R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethyltricyclo[5.2.2.01,6]undeca-4,8-dien-3-one?
The InChIKey is SFGHKGXZDRZONJ-LULLPPNCSA-N. The full InChI is InChI=1S/C19H30O2Si/c1-16(2,3)22(6,7)21-15-13-19-11-10-17(15,4)18(19,5)9-8-14(20)12-19/h8-11,15H,12-13H2,1-7H3/t15-,17+,18-,19+/m1/s1.
What are the key properties of (1R,6S,7R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethyltricyclo[5.2.2.01,6]undeca-4,8-dien-3-one?
(1R,6S,7R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethyltricyclo[5.2.2.01,6]undeca-4,8-dien-3-one has a molecular weight of 318.53 g/mol, XLogP of 4.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,7R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethyltricyclo[5.2.2.01,6]undeca-4,8-dien-3-one is sourced from PubChem (CID 10969199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).