(1S,2R,7R,8S)-10-[tert-butyl(dimethyl)silyl]oxy-1-methyltricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione

C19H28O3Si — CID 10903711

IUPAC(1S,2R,7R,8S)-10-[tert-butyl(dimethyl)silyl]oxy-1-methyltricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione
SMILESCC(C)(C)[Si](C)(C)OC1=C[C@@H]2CC[C@@]1(C)[C@@H]1C(=O)C=CC(=O)[C@H]21
InChIInChI=1S/C19H28O3Si/c1-18(2,3)23(5,6)22-15-11-12-9-10-19(15,4)17-14(21)8-7-13(20)16(12)17/h7-8,11-12,16-17H,9-10H2,1-6H3/t12-,16-,17+,19+/m0/s1
InChIKeyLBQNRGZJPXHCFE-SPVIKVHDSA-N
MW332.52 g/mol
LogP4.26
Rot. Bonds2

About (1S,2R,7R,8S)-10-[tert-butyl(dimethyl)silyl]oxy-1-methyltricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione

(1S,2R,7R,8S)-10-[tert-butyl(dimethyl)silyl]oxy-1-methyltricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione (PubChem CID 10903711) has the molecular formula C19H28O3Si and a molecular weight of 332.52 g/mol. Its IUPAC name is (1S,2R,7R,8S)-10-[tert-butyl(dimethyl)silyl]oxy-1-methyltricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione.

Molecular Properties

Compound Name(1S,2R,7R,8S)-10-[tert-butyl(dimethyl)silyl]oxy-1-methyltricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione
PubChem CID10903711
Molecular FormulaC19H28O3Si
Molecular Weight332.52 g/mol
Exact Mass332.18
IUPAC Name(1S,2R,7R,8S)-10-[tert-butyl(dimethyl)silyl]oxy-1-methyltricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione
SMILESCC(C)(C)[Si](C)(C)OC1=C[C@@H]2CC[C@@]1(C)[C@@H]1C(=O)C=CC(=O)[C@H]21
InChIInChI=1S/C19H28O3Si/c1-18(2,3)23(5,6)22-15-11-12-9-10-19(15,4)17-14(21)8-7-13(20)16(12)17/h7-8,11-12,16-17H,9-10H2,1-6H3/t12-,16-,17+,19+/m0/s1
InChIKeyLBQNRGZJPXHCFE-SPVIKVHDSA-N
XLogP4.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.52
LogP ≤ 54.26
H-Bond Donors ≤ 50
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,2R,7R,8S)-10-[tert-butyl(dimethyl)silyl]oxy-1-methyltricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione?
The IUPAC name of (1S,2R,7R,8S)-10-[tert-butyl(dimethyl)silyl]oxy-1-methyltricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione (CID 10903711) is (1S,2R,7R,8S)-10-[tert-butyl(dimethyl)silyl]oxy-1-methyltricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione.
What is the SMILES notation for (1S,2R,7R,8S)-10-[tert-butyl(dimethyl)silyl]oxy-1-methyltricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione?
The canonical SMILES for (1S,2R,7R,8S)-10-[tert-butyl(dimethyl)silyl]oxy-1-methyltricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione is CC(C)(C)[Si](C)(C)OC1=C[C@@H]2CC[C@@]1(C)[C@@H]1C(=O)C=CC(=O)[C@H]21.
What is the InChIKey of (1S,2R,7R,8S)-10-[tert-butyl(dimethyl)silyl]oxy-1-methyltricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione?
The InChIKey is LBQNRGZJPXHCFE-SPVIKVHDSA-N. The full InChI is InChI=1S/C19H28O3Si/c1-18(2,3)23(5,6)22-15-11-12-9-10-19(15,4)17-14(21)8-7-13(20)16(12)17/h7-8,11-12,16-17H,9-10H2,1-6H3/t12-,16-,17+,19+/m0/s1.
What are the key properties of (1S,2R,7R,8S)-10-[tert-butyl(dimethyl)silyl]oxy-1-methyltricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione?
(1S,2R,7R,8S)-10-[tert-butyl(dimethyl)silyl]oxy-1-methyltricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione has a molecular weight of 332.52 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7R,8S)-10-[tert-butyl(dimethyl)silyl]oxy-1-methyltricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione is sourced from PubChem (CID 10903711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).