(1S,5R,6R)-3-[(E)-3-methoxy-3-methylbut-1-enyl]-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one

C18H30O4Si — CID 11974674

IUPAC(1S,5R,6R)-3-[(E)-3-methoxy-3-methylbut-1-enyl]-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCC[Si](CC)(CC)O[C@@H]1C=C(/C=C/C(C)(C)OC)C(=O)[C@H]2O[C@H]21
InChIInChI=1S/C18H30O4Si/c1-7-23(8-2,9-3)22-14-12-13(10-11-18(4,5)20-6)15(19)17-16(14)21-17/h10-12,14,16-17H,7-9H2,1-6H3/b11-10+/t14-,16+,17-/m1/s1
InChIKeyCEHWBDIMGVCYJZ-RUXMWWCHSA-N
MW338.52 g/mol
LogP3.63
Rot. Bonds8

About (1S,5R,6R)-3-[(E)-3-methoxy-3-methylbut-1-enyl]-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one

(1S,5R,6R)-3-[(E)-3-methoxy-3-methylbut-1-enyl]-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 11974674) has the molecular formula C18H30O4Si and a molecular weight of 338.52 g/mol. Its IUPAC name is (1S,5R,6R)-3-[(E)-3-methoxy-3-methylbut-1-enyl]-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

Compound Name(1S,5R,6R)-3-[(E)-3-methoxy-3-methylbut-1-enyl]-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
PubChem CID11974674
Molecular FormulaC18H30O4Si
Molecular Weight338.52 g/mol
Exact Mass338.19
IUPAC Name(1S,5R,6R)-3-[(E)-3-methoxy-3-methylbut-1-enyl]-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCC[Si](CC)(CC)O[C@@H]1C=C(/C=C/C(C)(C)OC)C(=O)[C@H]2O[C@H]21
InChIInChI=1S/C18H30O4Si/c1-7-23(8-2,9-3)22-14-12-13(10-11-18(4,5)20-6)15(19)17-16(14)21-17/h10-12,14,16-17H,7-9H2,1-6H3/b11-10+/t14-,16+,17-/m1/s1
InChIKeyCEHWBDIMGVCYJZ-RUXMWWCHSA-N
XLogP3.63
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.52
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,5R,6R)-3-[(E)-3-methoxy-3-methylbut-1-enyl]-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one with MolForge

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Launch Full Analysis

Related Compounds

(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 10890036
(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
(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-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 11773167
(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
(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 10590638

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-3-[(E)-3-methoxy-3-methylbut-1-enyl]-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The IUPAC name of (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) is (1S,5R,6R)-3-[(E)-3-methoxy-3-methylbut-1-enyl]-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one.
What is the SMILES notation for (1S,5R,6R)-3-[(E)-3-methoxy-3-methylbut-1-enyl]-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The canonical SMILES for (1S,5R,6R)-3-[(E)-3-methoxy-3-methylbut-1-enyl]-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one is CC[Si](CC)(CC)O[C@@H]1C=C(/C=C/C(C)(C)OC)C(=O)[C@H]2O[C@H]21.
What is the InChIKey of (1S,5R,6R)-3-[(E)-3-methoxy-3-methylbut-1-enyl]-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is CEHWBDIMGVCYJZ-RUXMWWCHSA-N. The full InChI is InChI=1S/C18H30O4Si/c1-7-23(8-2,9-3)22-14-12-13(10-11-18(4,5)20-6)15(19)17-16(14)21-17/h10-12,14,16-17H,7-9H2,1-6H3/b11-10+/t14-,16+,17-/m1/s1.
What are the key properties of (1S,5R,6R)-3-[(E)-3-methoxy-3-methylbut-1-enyl]-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one?
(1S,5R,6R)-3-[(E)-3-methoxy-3-methylbut-1-enyl]-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 338.52 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-3-[(E)-3-methoxy-3-methylbut-1-enyl]-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 11974674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).