(1R,7S,10R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-11-methyl-10-propan-2-ylbicyclo[5.3.1]undec-8-en-3-yn-2-one

C21H34O2Si — CID 101384486

IUPAC(1R,7S,10R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-11-methyl-10-propan-2-ylbicyclo[5.3.1]undec-8-en-3-yn-2-one
SMILESCC(C)[C@@H]1C=C(O[Si](C)(C)C(C)(C)C)[C@H]2CCC#CC(=O)[C@@H]1[C@H]2C
InChIInChI=1S/C21H34O2Si/c1-14(2)17-13-19(23-24(7,8)21(4,5)6)16-11-9-10-12-18(22)20(17)15(16)3/h13-17,20H,9,11H2,1-8H3/t15-,16-,17-,20+/m0/s1
InChIKeyDKWOIYRZIHPVCH-OGNFBWPZSA-N
MW346.59 g/mol
LogP5.41
Rot. Bonds3

About (1R,7S,10R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-11-methyl-10-propan-2-ylbicyclo[5.3.1]undec-8-en-3-yn-2-one

(1R,7S,10R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-11-methyl-10-propan-2-ylbicyclo[5.3.1]undec-8-en-3-yn-2-one (PubChem CID 101384486) has the molecular formula C21H34O2Si and a molecular weight of 346.59 g/mol. Its IUPAC name is (1R,7S,10R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-11-methyl-10-propan-2-ylbicyclo[5.3.1]undec-8-en-3-yn-2-one.

Molecular Properties

Compound Name(1R,7S,10R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-11-methyl-10-propan-2-ylbicyclo[5.3.1]undec-8-en-3-yn-2-one
PubChem CID101384486
Molecular FormulaC21H34O2Si
Molecular Weight346.59 g/mol
Exact Mass346.23
IUPAC Name(1R,7S,10R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-11-methyl-10-propan-2-ylbicyclo[5.3.1]undec-8-en-3-yn-2-one
SMILESCC(C)[C@@H]1C=C(O[Si](C)(C)C(C)(C)C)[C@H]2CCC#CC(=O)[C@@H]1[C@H]2C
InChIInChI=1S/C21H34O2Si/c1-14(2)17-13-19(23-24(7,8)21(4,5)6)16-11-9-10-12-18(22)20(17)15(16)3/h13-17,20H,9,11H2,1-8H3/t15-,16-,17-,20+/m0/s1
InChIKeyDKWOIYRZIHPVCH-OGNFBWPZSA-N
XLogP5.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.59
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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2-[tert-butyl(dimethyl)silyl]oxy-7-prop-1-en-2-ylbicyclo[2.2.1]hept-2-en-7-ol
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CID 10357243
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Frequently Asked Questions

What is the IUPAC name of (1R,7S,10R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-11-methyl-10-propan-2-ylbicyclo[5.3.1]undec-8-en-3-yn-2-one?
The IUPAC name of (1R,7S,10R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-11-methyl-10-propan-2-ylbicyclo[5.3.1]undec-8-en-3-yn-2-one (CID 101384486) is (1R,7S,10R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-11-methyl-10-propan-2-ylbicyclo[5.3.1]undec-8-en-3-yn-2-one.
What is the SMILES notation for (1R,7S,10R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-11-methyl-10-propan-2-ylbicyclo[5.3.1]undec-8-en-3-yn-2-one?
The canonical SMILES for (1R,7S,10R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-11-methyl-10-propan-2-ylbicyclo[5.3.1]undec-8-en-3-yn-2-one is CC(C)[C@@H]1C=C(O[Si](C)(C)C(C)(C)C)[C@H]2CCC#CC(=O)[C@@H]1[C@H]2C.
What is the InChIKey of (1R,7S,10R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-11-methyl-10-propan-2-ylbicyclo[5.3.1]undec-8-en-3-yn-2-one?
The InChIKey is DKWOIYRZIHPVCH-OGNFBWPZSA-N. The full InChI is InChI=1S/C21H34O2Si/c1-14(2)17-13-19(23-24(7,8)21(4,5)6)16-11-9-10-12-18(22)20(17)15(16)3/h13-17,20H,9,11H2,1-8H3/t15-,16-,17-,20+/m0/s1.
What are the key properties of (1R,7S,10R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-11-methyl-10-propan-2-ylbicyclo[5.3.1]undec-8-en-3-yn-2-one?
(1R,7S,10R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-11-methyl-10-propan-2-ylbicyclo[5.3.1]undec-8-en-3-yn-2-one has a molecular weight of 346.59 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S,10R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-11-methyl-10-propan-2-ylbicyclo[5.3.1]undec-8-en-3-yn-2-one is sourced from PubChem (CID 101384486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).