[(1R,3S,7R,12S)-12-[tert-butyl(dimethyl)silyl]oxy-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxatricyclo[8.3.0.01,3]tridec-10-en-4,8-diyn-7-yl] methanesulfonate

C24H34O7SSi — CID 134885268

IUPAC[(1R,3S,7R,12S)-12-[tert-butyl(dimethyl)silyl]oxy-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxatricyclo[8.3.0.01,3]tridec-10-en-4,8-diyn-7-yl] methanesulfonate
SMILESCC1(C)OCC([C@]2(OS(C)(=O)=O)C#CC3=C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]34O[C@H]4C#CC2)O1
InChIInChI=1S/C24H34O7SSi/c1-21(2,3)33(7,8)30-18-14-17-11-13-23(31-32(6,25)26,20-16-27-22(4,5)28-20)12-9-10-19-24(17,15-18)29-19/h14,18-20H,12,15-16H2,1-8H3/t18-,19+,20?,23-,24-/m1/s1
InChIKeyZVSUXPGNUMOTTG-AMQSJEMQSA-N
MW494.68 g/mol
LogP3.12
Rot. Bonds5

About [(1R,3S,7R,12S)-12-[tert-butyl(dimethyl)silyl]oxy-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxatricyclo[8.3.0.01,3]tridec-10-en-4,8-diyn-7-yl] methanesulfonate

[(1R,3S,7R,12S)-12-[tert-butyl(dimethyl)silyl]oxy-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxatricyclo[8.3.0.01,3]tridec-10-en-4,8-diyn-7-yl] methanesulfonate (PubChem CID 134885268) has the molecular formula C24H34O7SSi and a molecular weight of 494.68 g/mol. Its IUPAC name is [(1R,3S,7R,12S)-12-[tert-butyl(dimethyl)silyl]oxy-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxatricyclo[8.3.0.01,3]tridec-10-en-4,8-diyn-7-yl] methanesulfonate.

Molecular Properties

Compound Name[(1R,3S,7R,12S)-12-[tert-butyl(dimethyl)silyl]oxy-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxatricyclo[8.3.0.01,3]tridec-10-en-4,8-diyn-7-yl] methanesulfonate
PubChem CID134885268
Molecular FormulaC24H34O7SSi
Molecular Weight494.68 g/mol
Exact Mass494.18
IUPAC Name[(1R,3S,7R,12S)-12-[tert-butyl(dimethyl)silyl]oxy-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxatricyclo[8.3.0.01,3]tridec-10-en-4,8-diyn-7-yl] methanesulfonate
SMILESCC1(C)OCC([C@]2(OS(C)(=O)=O)C#CC3=C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]34O[C@H]4C#CC2)O1
InChIInChI=1S/C24H34O7SSi/c1-21(2,3)33(7,8)30-18-14-17-11-13-23(31-32(6,25)26,20-16-27-22(4,5)28-20)12-9-10-19-24(17,15-18)29-19/h14,18-20H,12,15-16H2,1-8H3/t18-,19+,20?,23-,24-/m1/s1
InChIKeyZVSUXPGNUMOTTG-AMQSJEMQSA-N
XLogP3.12
TPSA83.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.68
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(1R,3S,7R,12S)-12-[tert-butyl(dimethyl)silyl]oxy-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxatricyclo[8.3.0.01,3]tridec-10-en-4,8-diyn-7-yl] methanesulfonate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl-[[(1R,3S,6E,12S)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxatricyclo[8.3.0.01,3]trideca-6,10-dien-4,8-diyn-12-yl]oxy]-dimethylsilane
CID 134978127
tert-butyl-[[(1R,3S,6E,12S)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxatricyclo[8.3.0.01,3]trideca-6,10-dien-4,8-diyn-12-yl]oxy]-dimethylsilane
CID 11383996
[(1S,2R,6R,7S,10aS)-1-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1-ethoxyethoxy)-6,10a-bis(triethylsilyloxy)-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-7-yl] methanesulfonate
CID 11768020
tert-butyl-[[(1R,3S,6E,12S)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxatricyclo[8.3.0.01,3]trideca-6,10-dien-4,8-diyn-12-yl]oxy]-dimethylsilane
CID 101029128
tert-butyl-[[(1R,3S,12S)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxatricyclo[8.3.0.01,3]tridec-10-en-4,8-diyn-12-yl]oxy]-dimethylsilane
CID 101174667
tert-butyl-[[(1R,3S,6E,12S)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxatricyclo[8.3.0.01,3]trideca-6,10-dien-4,8-diyn-12-yl]oxy]-dimethylsilane
CID 101216897

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,7R,12S)-12-[tert-butyl(dimethyl)silyl]oxy-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxatricyclo[8.3.0.01,3]tridec-10-en-4,8-diyn-7-yl] methanesulfonate?
The IUPAC name of [(1R,3S,7R,12S)-12-[tert-butyl(dimethyl)silyl]oxy-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxatricyclo[8.3.0.01,3]tridec-10-en-4,8-diyn-7-yl] methanesulfonate (CID 134885268) is [(1R,3S,7R,12S)-12-[tert-butyl(dimethyl)silyl]oxy-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxatricyclo[8.3.0.01,3]tridec-10-en-4,8-diyn-7-yl] methanesulfonate.
What is the SMILES notation for [(1R,3S,7R,12S)-12-[tert-butyl(dimethyl)silyl]oxy-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxatricyclo[8.3.0.01,3]tridec-10-en-4,8-diyn-7-yl] methanesulfonate?
The canonical SMILES for [(1R,3S,7R,12S)-12-[tert-butyl(dimethyl)silyl]oxy-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxatricyclo[8.3.0.01,3]tridec-10-en-4,8-diyn-7-yl] methanesulfonate is CC1(C)OCC([C@]2(OS(C)(=O)=O)C#CC3=C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]34O[C@H]4C#CC2)O1.
What is the InChIKey of [(1R,3S,7R,12S)-12-[tert-butyl(dimethyl)silyl]oxy-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxatricyclo[8.3.0.01,3]tridec-10-en-4,8-diyn-7-yl] methanesulfonate?
The InChIKey is ZVSUXPGNUMOTTG-AMQSJEMQSA-N. The full InChI is InChI=1S/C24H34O7SSi/c1-21(2,3)33(7,8)30-18-14-17-11-13-23(31-32(6,25)26,20-16-27-22(4,5)28-20)12-9-10-19-24(17,15-18)29-19/h14,18-20H,12,15-16H2,1-8H3/t18-,19+,20?,23-,24-/m1/s1.
What are the key properties of [(1R,3S,7R,12S)-12-[tert-butyl(dimethyl)silyl]oxy-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxatricyclo[8.3.0.01,3]tridec-10-en-4,8-diyn-7-yl] methanesulfonate?
[(1R,3S,7R,12S)-12-[tert-butyl(dimethyl)silyl]oxy-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxatricyclo[8.3.0.01,3]tridec-10-en-4,8-diyn-7-yl] methanesulfonate has a molecular weight of 494.68 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,7R,12S)-12-[tert-butyl(dimethyl)silyl]oxy-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxatricyclo[8.3.0.01,3]tridec-10-en-4,8-diyn-7-yl] methanesulfonate is sourced from PubChem (CID 134885268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).