(1S,2R,4S,8R)-8-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-2-ethenyl-1-methylbicyclo[2.2.2]oct-5-en-2-ol

C22H40O2Si — CID 10893855

IUPAC(1S,2R,4S,8R)-8-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-2-ethenyl-1-methylbicyclo[2.2.2]oct-5-en-2-ol
SMILESC=C[C@]1(O)C[C@H]2C=C[C@]1(C)C[C@H]2[C@H](CO[Si](C)(C)C(C)(C)C)C(C)C
InChIInChI=1S/C22H40O2Si/c1-10-22(23)13-17-11-12-21(22,7)14-18(17)19(16(2)3)15-24-25(8,9)20(4,5)6/h10-12,16-19,23H,1,13-15H2,2-9H3/t17-,18-,19-,21-,22+/m1/s1
InChIKeyYRRLPOLCEWTWSC-GIGYVVOSSA-N
MW364.65 g/mol
LogP5.80
Rot. Bonds6

About (1S,2R,4S,8R)-8-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-2-ethenyl-1-methylbicyclo[2.2.2]oct-5-en-2-ol

(1S,2R,4S,8R)-8-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-2-ethenyl-1-methylbicyclo[2.2.2]oct-5-en-2-ol (PubChem CID 10893855) has the molecular formula C22H40O2Si and a molecular weight of 364.65 g/mol. Its IUPAC name is (1S,2R,4S,8R)-8-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-2-ethenyl-1-methylbicyclo[2.2.2]oct-5-en-2-ol.

Molecular Properties

Compound Name(1S,2R,4S,8R)-8-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-2-ethenyl-1-methylbicyclo[2.2.2]oct-5-en-2-ol
PubChem CID10893855
Molecular FormulaC22H40O2Si
Molecular Weight364.65 g/mol
Exact Mass364.28
IUPAC Name(1S,2R,4S,8R)-8-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-2-ethenyl-1-methylbicyclo[2.2.2]oct-5-en-2-ol
SMILESC=C[C@]1(O)C[C@H]2C=C[C@]1(C)C[C@H]2[C@H](CO[Si](C)(C)C(C)(C)C)C(C)C
InChIInChI=1S/C22H40O2Si/c1-10-22(23)13-17-11-12-21(22,7)14-18(17)19(16(2)3)15-24-25(8,9)20(4,5)6/h10-12,16-19,23H,1,13-15H2,2-9H3/t17-,18-,19-,21-,22+/m1/s1
InChIKeyYRRLPOLCEWTWSC-GIGYVVOSSA-N
XLogP5.80
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.65
LogP ≤ 55.80
H-Bond Donors ≤ 51
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 (1S,2R,4S,8R)-8-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-2-ethenyl-1-methylbicyclo[2.2.2]oct-5-en-2-ol?
The IUPAC name of (1S,2R,4S,8R)-8-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-2-ethenyl-1-methylbicyclo[2.2.2]oct-5-en-2-ol (CID 10893855) is (1S,2R,4S,8R)-8-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-2-ethenyl-1-methylbicyclo[2.2.2]oct-5-en-2-ol.
What is the SMILES notation for (1S,2R,4S,8R)-8-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-2-ethenyl-1-methylbicyclo[2.2.2]oct-5-en-2-ol?
The canonical SMILES for (1S,2R,4S,8R)-8-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-2-ethenyl-1-methylbicyclo[2.2.2]oct-5-en-2-ol is C=C[C@]1(O)C[C@H]2C=C[C@]1(C)C[C@H]2[C@H](CO[Si](C)(C)C(C)(C)C)C(C)C.
What is the InChIKey of (1S,2R,4S,8R)-8-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-2-ethenyl-1-methylbicyclo[2.2.2]oct-5-en-2-ol?
The InChIKey is YRRLPOLCEWTWSC-GIGYVVOSSA-N. The full InChI is InChI=1S/C22H40O2Si/c1-10-22(23)13-17-11-12-21(22,7)14-18(17)19(16(2)3)15-24-25(8,9)20(4,5)6/h10-12,16-19,23H,1,13-15H2,2-9H3/t17-,18-,19-,21-,22+/m1/s1.
What are the key properties of (1S,2R,4S,8R)-8-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-2-ethenyl-1-methylbicyclo[2.2.2]oct-5-en-2-ol?
(1S,2R,4S,8R)-8-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-2-ethenyl-1-methylbicyclo[2.2.2]oct-5-en-2-ol has a molecular weight of 364.65 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,8R)-8-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-2-ethenyl-1-methylbicyclo[2.2.2]oct-5-en-2-ol is sourced from PubChem (CID 10893855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).