[(1S,6S,7S,8R)-8-[butyl(dimethyl)silyl]oxy-7-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-6-methylhept-1-enyl]-3-oxatricyclo[4.3.0.02,4]nonan-4-yl]methyl methanesulfonate

C32H60O6SSi2 — CID 88664868

IUPAC[(1S,6S,7S,8R)-8-[butyl(dimethyl)silyl]oxy-7-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-6-methylhept-1-enyl]-3-oxatricyclo[4.3.0.02,4]nonan-4-yl]methyl methanesulfonate
SMILESC=CC(C/C=C/[C@H]1[C@H]2CC3(COS(C)(=O)=O)OC3[C@H]2C[C@H]1O[Si](C)(C)CCCC)(CC(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H60O6SSi2/c1-13-15-19-40(9,10)37-28-20-26-27(22-32(29(26)36-32)23-35-39(8,33)34)25(28)17-16-18-31(14-2,21-24(3)4)38-41(11,12)30(5,6)7/h14,16-17,24-29H,2,13,15,18-23H2,1,3-12H3/b17-16+/t25-,26-,27+,28+,29?,31?,32?/m0/s1
InChIKeyASAJNGNTQJUYMX-JCMWXXLMSA-N
MW629.07 g/mol
LogP8.09
Rot. Bonds16

About [(1S,6S,7S,8R)-8-[butyl(dimethyl)silyl]oxy-7-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-6-methylhept-1-enyl]-3-oxatricyclo[4.3.0.02,4]nonan-4-yl]methyl methanesulfonate

[(1S,6S,7S,8R)-8-[butyl(dimethyl)silyl]oxy-7-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-6-methylhept-1-enyl]-3-oxatricyclo[4.3.0.02,4]nonan-4-yl]methyl methanesulfonate (PubChem CID 88664868) has the molecular formula C32H60O6SSi2 and a molecular weight of 629.07 g/mol. Its IUPAC name is [(1S,6S,7S,8R)-8-[butyl(dimethyl)silyl]oxy-7-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-6-methylhept-1-enyl]-3-oxatricyclo[4.3.0.02,4]nonan-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(1S,6S,7S,8R)-8-[butyl(dimethyl)silyl]oxy-7-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-6-methylhept-1-enyl]-3-oxatricyclo[4.3.0.02,4]nonan-4-yl]methyl methanesulfonate
PubChem CID88664868
Molecular FormulaC32H60O6SSi2
Molecular Weight629.07 g/mol
Exact Mass628.36
IUPAC Name[(1S,6S,7S,8R)-8-[butyl(dimethyl)silyl]oxy-7-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-6-methylhept-1-enyl]-3-oxatricyclo[4.3.0.02,4]nonan-4-yl]methyl methanesulfonate
SMILESC=CC(C/C=C/[C@H]1[C@H]2CC3(COS(C)(=O)=O)OC3[C@H]2C[C@H]1O[Si](C)(C)CCCC)(CC(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H60O6SSi2/c1-13-15-19-40(9,10)37-28-20-26-27(22-32(29(26)36-32)23-35-39(8,33)34)25(28)17-16-18-31(14-2,21-24(3)4)38-41(11,12)30(5,6)7/h14,16-17,24-29H,2,13,15,18-23H2,1,3-12H3/b17-16+/t25-,26-,27+,28+,29?,31?,32?/m0/s1
InChIKeyASAJNGNTQJUYMX-JCMWXXLMSA-N
XLogP8.09
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.07
LogP ≤ 58.09
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': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,6S,7S,8R)-8-[butyl(dimethyl)silyl]oxy-7-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-6-methylhept-1-enyl]-3-oxatricyclo[4.3.0.02,4]nonan-4-yl]methyl methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,6S,7S,8R)-8-[butyl(dimethyl)silyl]oxy-7-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-6-methylhept-1-enyl]-3-oxatricyclo[4.3.0.02,4]nonan-4-yl]methyl methanesulfonate?
The IUPAC name of [(1S,6S,7S,8R)-8-[butyl(dimethyl)silyl]oxy-7-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-6-methylhept-1-enyl]-3-oxatricyclo[4.3.0.02,4]nonan-4-yl]methyl methanesulfonate (CID 88664868) is [(1S,6S,7S,8R)-8-[butyl(dimethyl)silyl]oxy-7-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-6-methylhept-1-enyl]-3-oxatricyclo[4.3.0.02,4]nonan-4-yl]methyl methanesulfonate.
What is the SMILES notation for [(1S,6S,7S,8R)-8-[butyl(dimethyl)silyl]oxy-7-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-6-methylhept-1-enyl]-3-oxatricyclo[4.3.0.02,4]nonan-4-yl]methyl methanesulfonate?
The canonical SMILES for [(1S,6S,7S,8R)-8-[butyl(dimethyl)silyl]oxy-7-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-6-methylhept-1-enyl]-3-oxatricyclo[4.3.0.02,4]nonan-4-yl]methyl methanesulfonate is C=CC(C/C=C/[C@H]1[C@H]2CC3(COS(C)(=O)=O)OC3[C@H]2C[C@H]1O[Si](C)(C)CCCC)(CC(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1S,6S,7S,8R)-8-[butyl(dimethyl)silyl]oxy-7-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-6-methylhept-1-enyl]-3-oxatricyclo[4.3.0.02,4]nonan-4-yl]methyl methanesulfonate?
The InChIKey is ASAJNGNTQJUYMX-JCMWXXLMSA-N. The full InChI is InChI=1S/C32H60O6SSi2/c1-13-15-19-40(9,10)37-28-20-26-27(22-32(29(26)36-32)23-35-39(8,33)34)25(28)17-16-18-31(14-2,21-24(3)4)38-41(11,12)30(5,6)7/h14,16-17,24-29H,2,13,15,18-23H2,1,3-12H3/b17-16+/t25-,26-,27+,28+,29?,31?,32?/m0/s1.
What are the key properties of [(1S,6S,7S,8R)-8-[butyl(dimethyl)silyl]oxy-7-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-6-methylhept-1-enyl]-3-oxatricyclo[4.3.0.02,4]nonan-4-yl]methyl methanesulfonate?
[(1S,6S,7S,8R)-8-[butyl(dimethyl)silyl]oxy-7-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-6-methylhept-1-enyl]-3-oxatricyclo[4.3.0.02,4]nonan-4-yl]methyl methanesulfonate has a molecular weight of 629.07 g/mol, XLogP of 8.09, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S,7S,8R)-8-[butyl(dimethyl)silyl]oxy-7-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-6-methylhept-1-enyl]-3-oxatricyclo[4.3.0.02,4]nonan-4-yl]methyl methanesulfonate is sourced from PubChem (CID 88664868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).