(1S,5S,8S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecane-2,12-dione

C21H36O3Si — CID 162405018

IUPAC(1S,5S,8S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecane-2,12-dione
SMILESCC1(C)CC(=O)[C@]23CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(CC[C@@H]12)C3=O
InChIInChI=1S/C21H36O3Si/c1-18(2,3)25(7,8)24-16-10-12-21-14(19(4,5)13-15(21)22)9-11-20(16,6)17(21)23/h14,16H,9-13H2,1-8H3/t14-,16+,20-,21-/m0/s1
InChIKeyJNBKRRCSEASPPI-LJQHDNKASA-N
MW364.60 g/mol
LogP5.14
Rot. Bonds2

About (1S,5S,8S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecane-2,12-dione

(1S,5S,8S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecane-2,12-dione (PubChem CID 162405018) has the molecular formula C21H36O3Si and a molecular weight of 364.60 g/mol. Its IUPAC name is (1S,5S,8S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecane-2,12-dione.

Molecular Properties

Compound Name(1S,5S,8S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecane-2,12-dione
PubChem CID162405018
Molecular FormulaC21H36O3Si
Molecular Weight364.60 g/mol
Exact Mass364.24
IUPAC Name(1S,5S,8S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecane-2,12-dione
SMILESCC1(C)CC(=O)[C@]23CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(CC[C@@H]12)C3=O
InChIInChI=1S/C21H36O3Si/c1-18(2,3)25(7,8)24-16-10-12-21-14(19(4,5)13-15(21)22)9-11-20(16,6)17(21)23/h14,16H,9-13H2,1-8H3/t14-,16+,20-,21-/m0/s1
InChIKeyJNBKRRCSEASPPI-LJQHDNKASA-N
XLogP5.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.60
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (1S,5S,8S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecane-2,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,8S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecane-2,12-dione?
The IUPAC name of (1S,5S,8S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecane-2,12-dione (CID 162405018) is (1S,5S,8S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecane-2,12-dione.
What is the SMILES notation for (1S,5S,8S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecane-2,12-dione?
The canonical SMILES for (1S,5S,8S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecane-2,12-dione is CC1(C)CC(=O)[C@]23CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(CC[C@@H]12)C3=O.
What is the InChIKey of (1S,5S,8S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecane-2,12-dione?
The InChIKey is JNBKRRCSEASPPI-LJQHDNKASA-N. The full InChI is InChI=1S/C21H36O3Si/c1-18(2,3)25(7,8)24-16-10-12-21-14(19(4,5)13-15(21)22)9-11-20(16,6)17(21)23/h14,16H,9-13H2,1-8H3/t14-,16+,20-,21-/m0/s1.
What are the key properties of (1S,5S,8S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecane-2,12-dione?
(1S,5S,8S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecane-2,12-dione has a molecular weight of 364.60 g/mol, XLogP of 5.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,8S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecane-2,12-dione is sourced from PubChem (CID 162405018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).