(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one

C22H32O3Si — CID 11003243

IUPAC(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESC=C(C#CC1=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[C@@H]2C1=O)CCC=C(C)C
InChIInChI=1S/C22H32O3Si/c1-15(2)10-9-11-16(3)12-13-17-14-18(20-21(24-20)19(17)23)25-26(7,8)22(4,5)6/h10,14,18,20-21H,3,9,11H2,1-2,4-8H3/t18-,20+,21-/m1/s1
InChIKeyZVPYCLYNVQJPRP-HLAWJBBLSA-N
MW372.58 g/mol
LogP4.96
Rot. Bonds5

About (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one

(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 11003243) has the molecular formula C22H32O3Si and a molecular weight of 372.58 g/mol. Its IUPAC name is (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

Compound Name(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
PubChem CID11003243
Molecular FormulaC22H32O3Si
Molecular Weight372.58 g/mol
Exact Mass372.21
IUPAC Name(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESC=C(C#CC1=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[C@@H]2C1=O)CCC=C(C)C
InChIInChI=1S/C22H32O3Si/c1-15(2)10-9-11-16(3)12-13-17-14-18(20-21(24-20)19(17)23)25-26(7,8)22(4,5)6/h10,14,18,20-21H,3,9,11H2,1-2,4-8H3/t18-,20+,21-/m1/s1
InChIKeyZVPYCLYNVQJPRP-HLAWJBBLSA-N
XLogP4.96
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.58
LogP ≤ 54.96
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 10890036
(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 11118626
(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 11383551
(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 11773167
(1S,5R,6R)-3-[(E)-3-methoxy-3-methylbut-1-enyl]-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 11974674
(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 24822730
5-[Tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 85186403
5-[Tert-butyl(dimethyl)silyl]oxy-3-hexyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 140089172
5-[Tert-butyl(dimethyl)silyl]oxy-3-dec-1-enyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 140089173
5-[Tert-butyl(dimethyl)silyl]oxy-3-prop-1-enyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 140089174
5-[Tert-butyl(dimethyl)silyl]oxy-3-(3-hydroxy-3-methylbut-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 140089175
(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 10562047

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The IUPAC name of (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 11003243) is (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one.
What is the SMILES notation for (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The canonical SMILES for (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one is C=C(C#CC1=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[C@@H]2C1=O)CCC=C(C)C.
What is the InChIKey of (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is ZVPYCLYNVQJPRP-HLAWJBBLSA-N. The full InChI is InChI=1S/C22H32O3Si/c1-15(2)10-9-11-16(3)12-13-17-14-18(20-21(24-20)19(17)23)25-26(7,8)22(4,5)6/h10,14,18,20-21H,3,9,11H2,1-2,4-8H3/t18-,20+,21-/m1/s1.
What are the key properties of (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 372.58 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 11003243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).