(1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-ol

C17H26O3Si — CID 11023186

IUPAC(1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-ol
SMILESC=C(C)C#CC1=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@H]2C1O
InChIInChI=1S/C17H26O3Si/c1-11(2)8-9-12-10-13(15-16(19-15)14(12)18)20-21(6,7)17(3,4)5/h10,13-16,18H,1H2,2-7H3/t13-,14?,15+,16-/m0/s1
InChIKeyDDWZJVMSNNMDPV-NJWZKDKTSA-N
MW306.48 g/mol
LogP3.02
Rot. Bonds2

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

(1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-ol (PubChem CID 11023186) has the molecular formula C17H26O3Si and a molecular weight of 306.48 g/mol. Its IUPAC name is (1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-ol.

Molecular Properties

Compound Name(1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-ol
PubChem CID11023186
Molecular FormulaC17H26O3Si
Molecular Weight306.48 g/mol
Exact Mass306.17
IUPAC Name(1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-ol
SMILESC=C(C)C#CC1=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@H]2C1O
InChIInChI=1S/C17H26O3Si/c1-11(2)8-9-12-10-13(15-16(19-15)14(12)18)20-21(6,7)17(3,4)5/h10,13-16,18H,1H2,2-7H3/t13-,14?,15+,16-/m0/s1
InChIKeyDDWZJVMSNNMDPV-NJWZKDKTSA-N
XLogP3.02
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Asperpentyn
CID 11480953
Biscognienyne B
CID 132942887
Biscognienyne D
CID 170989647
(1R,2S,5R,6S)-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
CID 14186848
triethyl-[[(1S,2R,5R,6R)-3-(3-methylbut-3-en-1-ynyl)-5-tri(propan-2-yl)silyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl]oxy]silane
CID 135067652
(1S,2R,5R,6R)-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
CID 155899818
3-(3-Methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
CID 14186847
(1S,2S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-ol
CID 10705354
(1R,2R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-ol
CID 10858105
(1R,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-ol
CID 10861692
(1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-iodo-7-oxabicyclo[4.1.0]hept-3-en-2-ol
CID 11003118
(1S,2R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-ol
CID 11184432

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-ol?
The IUPAC name of (1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-ol (CID 11023186) is (1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-ol.
What is the SMILES notation for (1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-ol?
The canonical SMILES for (1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-ol is C=C(C)C#CC1=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@H]2C1O.
What is the InChIKey of (1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-ol?
The InChIKey is DDWZJVMSNNMDPV-NJWZKDKTSA-N. The full InChI is InChI=1S/C17H26O3Si/c1-11(2)8-9-12-10-13(15-16(19-15)14(12)18)20-21(6,7)17(3,4)5/h10,13-16,18H,1H2,2-7H3/t13-,14?,15+,16-/m0/s1.
What are the key properties of (1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-ol?
(1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-ol has a molecular weight of 306.48 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-ol is sourced from PubChem (CID 11023186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).