(1S,3S,6R,7R,11S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-2,2,6-trimethyltricyclo[5.2.2.01,6]undecan-9-one

C20H36O3Si — CID 21457240

IUPAC(1S,3S,6R,7R,11S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-2,2,6-trimethyltricyclo[5.2.2.01,6]undecan-9-one
SMILESCC1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C)[C@H]3CC(=O)[C@]12C[C@@H]3O
InChIInChI=1S/C20H36O3Si/c1-17(2,3)24(7,8)23-16-9-10-19(6)13-11-15(22)20(19,12-14(13)21)18(16,4)5/h13-14,16,21H,9-12H2,1-8H3/t13-,14-,16-,19+,20+/m0/s1
InChIKeyLCOUBWFNFOIKAN-AYDVLDGXSA-N
MW352.59 g/mol
LogP4.54
Rot. Bonds2

About (1S,3S,6R,7R,11S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-2,2,6-trimethyltricyclo[5.2.2.01,6]undecan-9-one

(1S,3S,6R,7R,11S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-2,2,6-trimethyltricyclo[5.2.2.01,6]undecan-9-one (PubChem CID 21457240) has the molecular formula C20H36O3Si and a molecular weight of 352.59 g/mol. Its IUPAC name is (1S,3S,6R,7R,11S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-2,2,6-trimethyltricyclo[5.2.2.01,6]undecan-9-one.

Molecular Properties

Compound Name(1S,3S,6R,7R,11S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-2,2,6-trimethyltricyclo[5.2.2.01,6]undecan-9-one
PubChem CID21457240
Molecular FormulaC20H36O3Si
Molecular Weight352.59 g/mol
Exact Mass352.24
IUPAC Name(1S,3S,6R,7R,11S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-2,2,6-trimethyltricyclo[5.2.2.01,6]undecan-9-one
SMILESCC1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C)[C@H]3CC(=O)[C@]12C[C@@H]3O
InChIInChI=1S/C20H36O3Si/c1-17(2,3)24(7,8)23-16-9-10-19(6)13-11-15(22)20(19,12-14(13)21)18(16,4)5/h13-14,16,21H,9-12H2,1-8H3/t13-,14-,16-,19+,20+/m0/s1
InChIKeyLCOUBWFNFOIKAN-AYDVLDGXSA-N
XLogP4.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.59
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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,3S,6R,7R,11S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-2,2,6-trimethyltricyclo[5.2.2.01,6]undecan-9-one?
The IUPAC name of (1S,3S,6R,7R,11S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-2,2,6-trimethyltricyclo[5.2.2.01,6]undecan-9-one (CID 21457240) is (1S,3S,6R,7R,11S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-2,2,6-trimethyltricyclo[5.2.2.01,6]undecan-9-one.
What is the SMILES notation for (1S,3S,6R,7R,11S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-2,2,6-trimethyltricyclo[5.2.2.01,6]undecan-9-one?
The canonical SMILES for (1S,3S,6R,7R,11S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-2,2,6-trimethyltricyclo[5.2.2.01,6]undecan-9-one is CC1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C)[C@H]3CC(=O)[C@]12C[C@@H]3O.
What is the InChIKey of (1S,3S,6R,7R,11S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-2,2,6-trimethyltricyclo[5.2.2.01,6]undecan-9-one?
The InChIKey is LCOUBWFNFOIKAN-AYDVLDGXSA-N. The full InChI is InChI=1S/C20H36O3Si/c1-17(2,3)24(7,8)23-16-9-10-19(6)13-11-15(22)20(19,12-14(13)21)18(16,4)5/h13-14,16,21H,9-12H2,1-8H3/t13-,14-,16-,19+,20+/m0/s1.
What are the key properties of (1S,3S,6R,7R,11S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-2,2,6-trimethyltricyclo[5.2.2.01,6]undecan-9-one?
(1S,3S,6R,7R,11S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-2,2,6-trimethyltricyclo[5.2.2.01,6]undecan-9-one has a molecular weight of 352.59 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,6R,7R,11S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-2,2,6-trimethyltricyclo[5.2.2.01,6]undecan-9-one is sourced from PubChem (CID 21457240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).