(1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylspiro[5.5]undec-2-en-11-one

C18H32O2Si — CID 135019696

IUPAC(1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylspiro[5.5]undec-2-en-11-one
SMILESC[C@@H]1C=CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]12CCCCC2=O
InChIInChI=1S/C18H32O2Si/c1-14-10-9-12-16(20-21(5,6)17(2,3)4)18(14)13-8-7-11-15(18)19/h9-10,14,16H,7-8,11-13H2,1-6H3/t14-,16-,18+/m1/s1
InChIKeyKPRXAUHWKUJKGA-KYJSFNMBSA-N
MW308.54 g/mol
LogP5.10
Rot. Bonds2

About (1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylspiro[5.5]undec-2-en-11-one

(1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylspiro[5.5]undec-2-en-11-one (PubChem CID 135019696) has the molecular formula C18H32O2Si and a molecular weight of 308.54 g/mol. Its IUPAC name is (1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylspiro[5.5]undec-2-en-11-one.

Molecular Properties

Compound Name(1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylspiro[5.5]undec-2-en-11-one
PubChem CID135019696
Molecular FormulaC18H32O2Si
Molecular Weight308.54 g/mol
Exact Mass308.22
IUPAC Name(1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylspiro[5.5]undec-2-en-11-one
SMILESC[C@@H]1C=CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]12CCCCC2=O
InChIInChI=1S/C18H32O2Si/c1-14-10-9-12-16(20-21(5,6)17(2,3)4)18(14)13-8-7-11-15(18)19/h9-10,14,16H,7-8,11-13H2,1-6H3/t14-,16-,18+/m1/s1
InChIKeyKPRXAUHWKUJKGA-KYJSFNMBSA-N
XLogP5.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.54
LogP ≤ 55.10
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,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylspiro[5.5]undec-2-en-11-one?
The IUPAC name of (1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylspiro[5.5]undec-2-en-11-one (CID 135019696) is (1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylspiro[5.5]undec-2-en-11-one.
What is the SMILES notation for (1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylspiro[5.5]undec-2-en-11-one?
The canonical SMILES for (1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylspiro[5.5]undec-2-en-11-one is C[C@@H]1C=CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]12CCCCC2=O.
What is the InChIKey of (1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylspiro[5.5]undec-2-en-11-one?
The InChIKey is KPRXAUHWKUJKGA-KYJSFNMBSA-N. The full InChI is InChI=1S/C18H32O2Si/c1-14-10-9-12-16(20-21(5,6)17(2,3)4)18(14)13-8-7-11-15(18)19/h9-10,14,16H,7-8,11-13H2,1-6H3/t14-,16-,18+/m1/s1.
What are the key properties of (1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylspiro[5.5]undec-2-en-11-one?
(1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylspiro[5.5]undec-2-en-11-one has a molecular weight of 308.54 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylspiro[5.5]undec-2-en-11-one is sourced from PubChem (CID 135019696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).