[(1S,3E)-1-[(1R,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxo-2-prop-1-en-2-yl-6-oxabicyclo[3.2.1]octan-1-yl]-4-methylhexa-3,5-dienyl] acetate

C26H42O5Si — CID 11134366

IUPAC[(1S,3E)-1-[(1R,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxo-2-prop-1-en-2-yl-6-oxabicyclo[3.2.1]octan-1-yl]-4-methylhexa-3,5-dienyl] acetate
SMILESC=C/C(C)=C/C[C@H](OC(C)=O)[C@@]12CO[C@@](C)(C1=O)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C(=C)C
InChIInChI=1S/C26H42O5Si/c1-12-18(4)13-14-21(30-19(5)27)26-16-29-25(9,23(26)28)22(15-20(26)17(2)3)31-32(10,11)24(6,7)8/h12-13,20-22H,1-2,14-16H2,3-11H3/b18-13+/t20-,21+,22+,25-,26+/m1/s1
InChIKeySKDRYXLZDJMLHU-PKSPQLSTSA-N
MW462.70 g/mol
LogP5.77
Rot. Bonds8

About [(1S,3E)-1-[(1R,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxo-2-prop-1-en-2-yl-6-oxabicyclo[3.2.1]octan-1-yl]-4-methylhexa-3,5-dienyl] acetate

[(1S,3E)-1-[(1R,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxo-2-prop-1-en-2-yl-6-oxabicyclo[3.2.1]octan-1-yl]-4-methylhexa-3,5-dienyl] acetate (PubChem CID 11134366) has the molecular formula C26H42O5Si and a molecular weight of 462.70 g/mol. Its IUPAC name is [(1S,3E)-1-[(1R,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxo-2-prop-1-en-2-yl-6-oxabicyclo[3.2.1]octan-1-yl]-4-methylhexa-3,5-dienyl] acetate.

Molecular Properties

Compound Name[(1S,3E)-1-[(1R,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxo-2-prop-1-en-2-yl-6-oxabicyclo[3.2.1]octan-1-yl]-4-methylhexa-3,5-dienyl] acetate
PubChem CID11134366
Molecular FormulaC26H42O5Si
Molecular Weight462.70 g/mol
Exact Mass462.28
IUPAC Name[(1S,3E)-1-[(1R,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxo-2-prop-1-en-2-yl-6-oxabicyclo[3.2.1]octan-1-yl]-4-methylhexa-3,5-dienyl] acetate
SMILESC=C/C(C)=C/C[C@H](OC(C)=O)[C@@]12CO[C@@](C)(C1=O)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C(=C)C
InChIInChI=1S/C26H42O5Si/c1-12-18(4)13-14-21(30-19(5)27)26-16-29-25(9,23(26)28)22(15-20(26)17(2)3)31-32(10,11)24(6,7)8/h12-13,20-22H,1-2,14-16H2,3-11H3/b18-13+/t20-,21+,22+,25-,26+/m1/s1
InChIKeySKDRYXLZDJMLHU-PKSPQLSTSA-N
XLogP5.77
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.70
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(1S,3E)-1-[(1R,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxo-2-prop-1-en-2-yl-6-oxabicyclo[3.2.1]octan-1-yl]-4-methylhexa-3,5-dienyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3E)-1-[(1R,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxo-2-prop-1-en-2-yl-6-oxabicyclo[3.2.1]octan-1-yl]-4-methylhexa-3,5-dienyl] acetate?
The IUPAC name of [(1S,3E)-1-[(1R,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxo-2-prop-1-en-2-yl-6-oxabicyclo[3.2.1]octan-1-yl]-4-methylhexa-3,5-dienyl] acetate (CID 11134366) is [(1S,3E)-1-[(1R,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxo-2-prop-1-en-2-yl-6-oxabicyclo[3.2.1]octan-1-yl]-4-methylhexa-3,5-dienyl] acetate.
What is the SMILES notation for [(1S,3E)-1-[(1R,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxo-2-prop-1-en-2-yl-6-oxabicyclo[3.2.1]octan-1-yl]-4-methylhexa-3,5-dienyl] acetate?
The canonical SMILES for [(1S,3E)-1-[(1R,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxo-2-prop-1-en-2-yl-6-oxabicyclo[3.2.1]octan-1-yl]-4-methylhexa-3,5-dienyl] acetate is C=C/C(C)=C/C[C@H](OC(C)=O)[C@@]12CO[C@@](C)(C1=O)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C(=C)C.
What is the InChIKey of [(1S,3E)-1-[(1R,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxo-2-prop-1-en-2-yl-6-oxabicyclo[3.2.1]octan-1-yl]-4-methylhexa-3,5-dienyl] acetate?
The InChIKey is SKDRYXLZDJMLHU-PKSPQLSTSA-N. The full InChI is InChI=1S/C26H42O5Si/c1-12-18(4)13-14-21(30-19(5)27)26-16-29-25(9,23(26)28)22(15-20(26)17(2)3)31-32(10,11)24(6,7)8/h12-13,20-22H,1-2,14-16H2,3-11H3/b18-13+/t20-,21+,22+,25-,26+/m1/s1.
What are the key properties of [(1S,3E)-1-[(1R,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxo-2-prop-1-en-2-yl-6-oxabicyclo[3.2.1]octan-1-yl]-4-methylhexa-3,5-dienyl] acetate?
[(1S,3E)-1-[(1R,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxo-2-prop-1-en-2-yl-6-oxabicyclo[3.2.1]octan-1-yl]-4-methylhexa-3,5-dienyl] acetate has a molecular weight of 462.70 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3E)-1-[(1R,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxo-2-prop-1-en-2-yl-6-oxabicyclo[3.2.1]octan-1-yl]-4-methylhexa-3,5-dienyl] acetate is sourced from PubChem (CID 11134366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).