[(1S,3E)-1-[(1R,2R,3R,4S,5R)-3,4-bis[[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

C32H56O6Si2 — CID 11721300

IUPAC[(1S,3E)-1-[(1R,2R,3R,4S,5R)-3,4-bis[[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@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C(=C)C
InChIInChI=1S/C32H56O6Si2/c1-17-22(4)18-19-24(36-23(5)33)32-20-35-31(12,28(32)34)27(38-40(15,16)30(9,10)11)26(25(32)21(2)3)37-39(13,14)29(6,7)8/h17-18,24-27H,1-2,19-20H2,3-16H3/b22-18+/t24-,25-,26+,27-,31+,32+/m0/s1
InChIKeyDDENEAPIJDAUSV-JWUIEGJTSA-N
MW592.97 g/mol
LogP7.77
Rot. Bonds10

About [(1S,3E)-1-[(1R,2R,3R,4S,5R)-3,4-bis[[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,3R,4S,5R)-3,4-bis[[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 11721300) has the molecular formula C32H56O6Si2 and a molecular weight of 592.97 g/mol. Its IUPAC name is [(1S,3E)-1-[(1R,2R,3R,4S,5R)-3,4-bis[[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,3R,4S,5R)-3,4-bis[[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 CID11721300
Molecular FormulaC32H56O6Si2
Molecular Weight592.97 g/mol
Exact Mass592.36
IUPAC Name[(1S,3E)-1-[(1R,2R,3R,4S,5R)-3,4-bis[[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@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C(=C)C
InChIInChI=1S/C32H56O6Si2/c1-17-22(4)18-19-24(36-23(5)33)32-20-35-31(12,28(32)34)27(38-40(15,16)30(9,10)11)26(25(32)21(2)3)37-39(13,14)29(6,7)8/h17-18,24-27H,1-2,19-20H2,3-16H3/b22-18+/t24-,25-,26+,27-,31+,32+/m0/s1
InChIKeyDDENEAPIJDAUSV-JWUIEGJTSA-N
XLogP7.77
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.97
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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,3R,4S,5R)-3,4-bis[[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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,3E)-1-[(1R,2R,3R,4S,5R)-3,4-bis[[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,3R,4S,5R)-3,4-bis[[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 11721300) is [(1S,3E)-1-[(1R,2R,3R,4S,5R)-3,4-bis[[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,3R,4S,5R)-3,4-bis[[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,3R,4S,5R)-3,4-bis[[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@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C(=C)C.
What is the InChIKey of [(1S,3E)-1-[(1R,2R,3R,4S,5R)-3,4-bis[[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 DDENEAPIJDAUSV-JWUIEGJTSA-N. The full InChI is InChI=1S/C32H56O6Si2/c1-17-22(4)18-19-24(36-23(5)33)32-20-35-31(12,28(32)34)27(38-40(15,16)30(9,10)11)26(25(32)21(2)3)37-39(13,14)29(6,7)8/h17-18,24-27H,1-2,19-20H2,3-16H3/b22-18+/t24-,25-,26+,27-,31+,32+/m0/s1.
What are the key properties of [(1S,3E)-1-[(1R,2R,3R,4S,5R)-3,4-bis[[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,3R,4S,5R)-3,4-bis[[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 592.97 g/mol, XLogP of 7.77, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3E)-1-[(1R,2R,3R,4S,5R)-3,4-bis[[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 11721300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).