(1S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-10-methylidenetricyclo[7.2.1.01,6]dodecane-2,8-dione

C19H30O3Si — CID 177456194

IUPAC(1S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-10-methylidenetricyclo[7.2.1.01,6]dodecane-2,8-dione
SMILESC=C1C[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)C(=O)CC2CCCC3=O
InChIInChI=1S/C19H30O3Si/c1-13-11-18-12-19(13,22-23(5,6)17(2,3)4)16(21)10-14(18)8-7-9-15(18)20/h14H,1,7-12H2,2-6H3/t14?,18-,19-/m0/s1
InChIKeyQPIRMUPAGNMEPZ-SQJZIBIZSA-N
MW334.53 g/mol
LogP4.43
Rot. Bonds2

About (1S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-10-methylidenetricyclo[7.2.1.01,6]dodecane-2,8-dione

(1S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-10-methylidenetricyclo[7.2.1.01,6]dodecane-2,8-dione (PubChem CID 177456194) has the molecular formula C19H30O3Si and a molecular weight of 334.53 g/mol. Its IUPAC name is (1S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-10-methylidenetricyclo[7.2.1.01,6]dodecane-2,8-dione.

Molecular Properties

Compound Name(1S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-10-methylidenetricyclo[7.2.1.01,6]dodecane-2,8-dione
PubChem CID177456194
Molecular FormulaC19H30O3Si
Molecular Weight334.53 g/mol
Exact Mass334.20
IUPAC Name(1S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-10-methylidenetricyclo[7.2.1.01,6]dodecane-2,8-dione
SMILESC=C1C[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)C(=O)CC2CCCC3=O
InChIInChI=1S/C19H30O3Si/c1-13-11-18-12-19(13,22-23(5,6)17(2,3)4)16(21)10-14(18)8-7-9-15(18)20/h14H,1,7-12H2,2-6H3/t14?,18-,19-/m0/s1
InChIKeyQPIRMUPAGNMEPZ-SQJZIBIZSA-N
XLogP4.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.53
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (1S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-10-methylidenetricyclo[7.2.1.01,6]dodecane-2,8-dione?
The IUPAC name of (1S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-10-methylidenetricyclo[7.2.1.01,6]dodecane-2,8-dione (CID 177456194) is (1S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-10-methylidenetricyclo[7.2.1.01,6]dodecane-2,8-dione.
What is the SMILES notation for (1S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-10-methylidenetricyclo[7.2.1.01,6]dodecane-2,8-dione?
The canonical SMILES for (1S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-10-methylidenetricyclo[7.2.1.01,6]dodecane-2,8-dione is C=C1C[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)C(=O)CC2CCCC3=O.
What is the InChIKey of (1S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-10-methylidenetricyclo[7.2.1.01,6]dodecane-2,8-dione?
The InChIKey is QPIRMUPAGNMEPZ-SQJZIBIZSA-N. The full InChI is InChI=1S/C19H30O3Si/c1-13-11-18-12-19(13,22-23(5,6)17(2,3)4)16(21)10-14(18)8-7-9-15(18)20/h14H,1,7-12H2,2-6H3/t14?,18-,19-/m0/s1.
What are the key properties of (1S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-10-methylidenetricyclo[7.2.1.01,6]dodecane-2,8-dione?
(1S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-10-methylidenetricyclo[7.2.1.01,6]dodecane-2,8-dione has a molecular weight of 334.53 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-10-methylidenetricyclo[7.2.1.01,6]dodecane-2,8-dione is sourced from PubChem (CID 177456194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).