[(E,1R)-1-[(1R,3S,4R,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-3-methoxy-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-1-yl]-4-iodo-3-methylbut-3-enyl] acetate

C24H41IO6Si — CID 102595989

IUPAC[(E,1R)-1-[(1R,3S,4R,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-3-methoxy-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-1-yl]-4-iodo-3-methylbut-3-enyl] acetate
SMILESCO[C@H]1O[C@]2([C@@H](C/C(C)=C/I)OC(C)=O)[C@@H](CC2(C)C)[C@@H]1[C@@H](C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H41IO6Si/c1-15(13-25)11-19(29-16(2)27)24-17(12-23(24,6)7)20(21(28-8)30-24)18(14-26)31-32(9,10)22(3,4)5/h13-14,17-21H,11-12H2,1-10H3/b15-13+/t17-,18+,19+,20+,21-,24-/m0/s1
InChIKeyOURPTEXYNPXFNY-VNAZHYSZSA-N
MW580.58 g/mol
LogP5.64
Rot. Bonds9

About [(E,1R)-1-[(1R,3S,4R,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-3-methoxy-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-1-yl]-4-iodo-3-methylbut-3-enyl] acetate

[(E,1R)-1-[(1R,3S,4R,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-3-methoxy-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-1-yl]-4-iodo-3-methylbut-3-enyl] acetate (PubChem CID 102595989) has the molecular formula C24H41IO6Si and a molecular weight of 580.58 g/mol. Its IUPAC name is [(E,1R)-1-[(1R,3S,4R,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-3-methoxy-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-1-yl]-4-iodo-3-methylbut-3-enyl] acetate.

Molecular Properties

Compound Name[(E,1R)-1-[(1R,3S,4R,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-3-methoxy-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-1-yl]-4-iodo-3-methylbut-3-enyl] acetate
PubChem CID102595989
Molecular FormulaC24H41IO6Si
Molecular Weight580.58 g/mol
Exact Mass580.17
IUPAC Name[(E,1R)-1-[(1R,3S,4R,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-3-methoxy-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-1-yl]-4-iodo-3-methylbut-3-enyl] acetate
SMILESCO[C@H]1O[C@]2([C@@H](C/C(C)=C/I)OC(C)=O)[C@@H](CC2(C)C)[C@@H]1[C@@H](C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H41IO6Si/c1-15(13-25)11-19(29-16(2)27)24-17(12-23(24,6)7)20(21(28-8)30-24)18(14-26)31-32(9,10)22(3,4)5/h13-14,17-21H,11-12H2,1-10H3/b15-13+/t17-,18+,19+,20+,21-,24-/m0/s1
InChIKeyOURPTEXYNPXFNY-VNAZHYSZSA-N
XLogP5.64
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.58
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze [(E,1R)-1-[(1R,3S,4R,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-3-methoxy-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-1-yl]-4-iodo-3-methylbut-3-enyl] acetate with MolForge

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Related Compounds

[(E,1R)-1-[(1R,3S,4R,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxyethyl]-3-methoxy-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-1-yl]-4-iodo-3-methylbut-3-enyl] acetate
CID 102595988

Frequently Asked Questions

What is the IUPAC name of [(E,1R)-1-[(1R,3S,4R,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-3-methoxy-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-1-yl]-4-iodo-3-methylbut-3-enyl] acetate?
The IUPAC name of [(E,1R)-1-[(1R,3S,4R,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-3-methoxy-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-1-yl]-4-iodo-3-methylbut-3-enyl] acetate (CID 102595989) is [(E,1R)-1-[(1R,3S,4R,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-3-methoxy-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-1-yl]-4-iodo-3-methylbut-3-enyl] acetate.
What is the SMILES notation for [(E,1R)-1-[(1R,3S,4R,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-3-methoxy-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-1-yl]-4-iodo-3-methylbut-3-enyl] acetate?
The canonical SMILES for [(E,1R)-1-[(1R,3S,4R,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-3-methoxy-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-1-yl]-4-iodo-3-methylbut-3-enyl] acetate is CO[C@H]1O[C@]2([C@@H](C/C(C)=C/I)OC(C)=O)[C@@H](CC2(C)C)[C@@H]1[C@@H](C=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(E,1R)-1-[(1R,3S,4R,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-3-methoxy-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-1-yl]-4-iodo-3-methylbut-3-enyl] acetate?
The InChIKey is OURPTEXYNPXFNY-VNAZHYSZSA-N. The full InChI is InChI=1S/C24H41IO6Si/c1-15(13-25)11-19(29-16(2)27)24-17(12-23(24,6)7)20(21(28-8)30-24)18(14-26)31-32(9,10)22(3,4)5/h13-14,17-21H,11-12H2,1-10H3/b15-13+/t17-,18+,19+,20+,21-,24-/m0/s1.
What are the key properties of [(E,1R)-1-[(1R,3S,4R,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-3-methoxy-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-1-yl]-4-iodo-3-methylbut-3-enyl] acetate?
[(E,1R)-1-[(1R,3S,4R,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-3-methoxy-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-1-yl]-4-iodo-3-methylbut-3-enyl] acetate has a molecular weight of 580.58 g/mol, XLogP of 5.64, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1R)-1-[(1R,3S,4R,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-3-methoxy-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-1-yl]-4-iodo-3-methylbut-3-enyl] acetate is sourced from PubChem (CID 102595989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).