[(1R)-2-[(2R,3R,4R,5R)-2-(2-bromoprop-2-enyl)-5-methoxy-4-triethylsilyloxyoxolan-3-yl]-1-[(1R,3S,6S,8S,9S)-8-methyl-2-methylidene-4-oxo-8-triethylsilyloxy-5-oxatricyclo[4.2.1.03,9]nonan-3-yl]ethyl] acetate

C34H57BrO8Si2 — CID 71726266

IUPAC[(1R)-2-[(2R,3R,4R,5R)-2-(2-bromoprop-2-enyl)-5-methoxy-4-triethylsilyloxyoxolan-3-yl]-1-[(1R,3S,6S,8S,9S)-8-methyl-2-methylidene-4-oxo-8-triethylsilyloxy-5-oxatricyclo[4.2.1.03,9]nonan-3-yl]ethyl] acetate
SMILESC=C(Br)C[C@H]1O[C@@H](OC)[C@H](O[Si](CC)(CC)CC)[C@@H]1C[C@@H](OC(C)=O)[C@@]12C(=C)[C@H]3[C@@H]1[C@H](C[C@]3(C)O[Si](CC)(CC)CC)OC2=O
InChIInChI=1S/C34H57BrO8Si2/c1-12-44(13-2,14-3)42-30-24(25(18-21(7)35)40-31(30)38-11)19-27(39-23(9)36)34-22(8)28-29(34)26(41-32(34)37)20-33(28,10)43-45(15-4,16-5)17-6/h24-31H,7-8,12-20H2,1-6,9-11H3/t24-,25-,26+,27-,28+,29+,30-,31-,33+,34+/m1/s1
InChIKeyYBWGMBWUCQRCAF-YJGVKIBHSA-N
MW729.90 g/mol
LogP7.88
Rot. Bonds17

About [(1R)-2-[(2R,3R,4R,5R)-2-(2-bromoprop-2-enyl)-5-methoxy-4-triethylsilyloxyoxolan-3-yl]-1-[(1R,3S,6S,8S,9S)-8-methyl-2-methylidene-4-oxo-8-triethylsilyloxy-5-oxatricyclo[4.2.1.03,9]nonan-3-yl]ethyl] acetate

[(1R)-2-[(2R,3R,4R,5R)-2-(2-bromoprop-2-enyl)-5-methoxy-4-triethylsilyloxyoxolan-3-yl]-1-[(1R,3S,6S,8S,9S)-8-methyl-2-methylidene-4-oxo-8-triethylsilyloxy-5-oxatricyclo[4.2.1.03,9]nonan-3-yl]ethyl] acetate (PubChem CID 71726266) has the molecular formula C34H57BrO8Si2 and a molecular weight of 729.90 g/mol. Its IUPAC name is [(1R)-2-[(2R,3R,4R,5R)-2-(2-bromoprop-2-enyl)-5-methoxy-4-triethylsilyloxyoxolan-3-yl]-1-[(1R,3S,6S,8S,9S)-8-methyl-2-methylidene-4-oxo-8-triethylsilyloxy-5-oxatricyclo[4.2.1.03,9]nonan-3-yl]ethyl] acetate.

Molecular Properties

Compound Name[(1R)-2-[(2R,3R,4R,5R)-2-(2-bromoprop-2-enyl)-5-methoxy-4-triethylsilyloxyoxolan-3-yl]-1-[(1R,3S,6S,8S,9S)-8-methyl-2-methylidene-4-oxo-8-triethylsilyloxy-5-oxatricyclo[4.2.1.03,9]nonan-3-yl]ethyl] acetate
PubChem CID71726266
Molecular FormulaC34H57BrO8Si2
Molecular Weight729.90 g/mol
Exact Mass728.28
IUPAC Name[(1R)-2-[(2R,3R,4R,5R)-2-(2-bromoprop-2-enyl)-5-methoxy-4-triethylsilyloxyoxolan-3-yl]-1-[(1R,3S,6S,8S,9S)-8-methyl-2-methylidene-4-oxo-8-triethylsilyloxy-5-oxatricyclo[4.2.1.03,9]nonan-3-yl]ethyl] acetate
SMILESC=C(Br)C[C@H]1O[C@@H](OC)[C@H](O[Si](CC)(CC)CC)[C@@H]1C[C@@H](OC(C)=O)[C@@]12C(=C)[C@H]3[C@@H]1[C@H](C[C@]3(C)O[Si](CC)(CC)CC)OC2=O
InChIInChI=1S/C34H57BrO8Si2/c1-12-44(13-2,14-3)42-30-24(25(18-21(7)35)40-31(30)38-11)19-27(39-23(9)36)34-22(8)28-29(34)26(41-32(34)37)20-33(28,10)43-45(15-4,16-5)17-6/h24-31H,7-8,12-20H2,1-6,9-11H3/t24-,25-,26+,27-,28+,29+,30-,31-,33+,34+/m1/s1
InChIKeyYBWGMBWUCQRCAF-YJGVKIBHSA-N
XLogP7.88
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.90
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R)-2-[(2R,3R,4R,5R)-2-(2-bromoprop-2-enyl)-5-methoxy-4-triethylsilyloxyoxolan-3-yl]-1-[(1R,3S,6S,8S,9S)-8-methyl-2-methylidene-4-oxo-8-triethylsilyloxy-5-oxatricyclo[4.2.1.03,9]nonan-3-yl]ethyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(2R,3R,4R,5R)-2-(2-bromoprop-2-enyl)-5-methoxy-4-triethylsilyloxyoxolan-3-yl]-1-[(1R,3S,6S,8S,9S)-8-methyl-2-methylidene-4-oxo-8-triethylsilyloxy-5-oxatricyclo[4.2.1.03,9]nonan-3-yl]ethyl] acetate?
The IUPAC name of [(1R)-2-[(2R,3R,4R,5R)-2-(2-bromoprop-2-enyl)-5-methoxy-4-triethylsilyloxyoxolan-3-yl]-1-[(1R,3S,6S,8S,9S)-8-methyl-2-methylidene-4-oxo-8-triethylsilyloxy-5-oxatricyclo[4.2.1.03,9]nonan-3-yl]ethyl] acetate (CID 71726266) is [(1R)-2-[(2R,3R,4R,5R)-2-(2-bromoprop-2-enyl)-5-methoxy-4-triethylsilyloxyoxolan-3-yl]-1-[(1R,3S,6S,8S,9S)-8-methyl-2-methylidene-4-oxo-8-triethylsilyloxy-5-oxatricyclo[4.2.1.03,9]nonan-3-yl]ethyl] acetate.
What is the SMILES notation for [(1R)-2-[(2R,3R,4R,5R)-2-(2-bromoprop-2-enyl)-5-methoxy-4-triethylsilyloxyoxolan-3-yl]-1-[(1R,3S,6S,8S,9S)-8-methyl-2-methylidene-4-oxo-8-triethylsilyloxy-5-oxatricyclo[4.2.1.03,9]nonan-3-yl]ethyl] acetate?
The canonical SMILES for [(1R)-2-[(2R,3R,4R,5R)-2-(2-bromoprop-2-enyl)-5-methoxy-4-triethylsilyloxyoxolan-3-yl]-1-[(1R,3S,6S,8S,9S)-8-methyl-2-methylidene-4-oxo-8-triethylsilyloxy-5-oxatricyclo[4.2.1.03,9]nonan-3-yl]ethyl] acetate is C=C(Br)C[C@H]1O[C@@H](OC)[C@H](O[Si](CC)(CC)CC)[C@@H]1C[C@@H](OC(C)=O)[C@@]12C(=C)[C@H]3[C@@H]1[C@H](C[C@]3(C)O[Si](CC)(CC)CC)OC2=O.
What is the InChIKey of [(1R)-2-[(2R,3R,4R,5R)-2-(2-bromoprop-2-enyl)-5-methoxy-4-triethylsilyloxyoxolan-3-yl]-1-[(1R,3S,6S,8S,9S)-8-methyl-2-methylidene-4-oxo-8-triethylsilyloxy-5-oxatricyclo[4.2.1.03,9]nonan-3-yl]ethyl] acetate?
The InChIKey is YBWGMBWUCQRCAF-YJGVKIBHSA-N. The full InChI is InChI=1S/C34H57BrO8Si2/c1-12-44(13-2,14-3)42-30-24(25(18-21(7)35)40-31(30)38-11)19-27(39-23(9)36)34-22(8)28-29(34)26(41-32(34)37)20-33(28,10)43-45(15-4,16-5)17-6/h24-31H,7-8,12-20H2,1-6,9-11H3/t24-,25-,26+,27-,28+,29+,30-,31-,33+,34+/m1/s1.
What are the key properties of [(1R)-2-[(2R,3R,4R,5R)-2-(2-bromoprop-2-enyl)-5-methoxy-4-triethylsilyloxyoxolan-3-yl]-1-[(1R,3S,6S,8S,9S)-8-methyl-2-methylidene-4-oxo-8-triethylsilyloxy-5-oxatricyclo[4.2.1.03,9]nonan-3-yl]ethyl] acetate?
[(1R)-2-[(2R,3R,4R,5R)-2-(2-bromoprop-2-enyl)-5-methoxy-4-triethylsilyloxyoxolan-3-yl]-1-[(1R,3S,6S,8S,9S)-8-methyl-2-methylidene-4-oxo-8-triethylsilyloxy-5-oxatricyclo[4.2.1.03,9]nonan-3-yl]ethyl] acetate has a molecular weight of 729.90 g/mol, XLogP of 7.88, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[(2R,3R,4R,5R)-2-(2-bromoprop-2-enyl)-5-methoxy-4-triethylsilyloxyoxolan-3-yl]-1-[(1R,3S,6S,8S,9S)-8-methyl-2-methylidene-4-oxo-8-triethylsilyloxy-5-oxatricyclo[4.2.1.03,9]nonan-3-yl]ethyl] acetate is sourced from PubChem (CID 71726266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).