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

C31H58O6SSi2 — CID 57027204

IUPAC[(1S,6S,7S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-7-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3-oxatricyclo[4.3.0.02,4]nonan-4-yl]methyl methanesulfonate
SMILESCC(C)(C)[Si](C)(C)O[C@H](C=C[C@H]1[C@H]2CC3(COS(C)(=O)=O)OC3[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)C1CCCCC1
InChIInChI=1S/C31H58O6SSi2/c1-29(2,3)39(8,9)36-26(22-15-13-12-14-16-22)18-17-23-25-20-31(21-34-38(7,32)33)28(35-31)24(25)19-27(23)37-40(10,11)30(4,5)6/h17-18,22-28H,12-16,19-21H2,1-11H3/t23-,24-,25+,26+,27+,28?,31?/m0/s1
InChIKeyBOWSMCZQUGWLKB-KJTYQYIFSA-N
MW615.04 g/mol
LogP7.67
Rot. Bonds10

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

[(1S,6S,7S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-7-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3-oxatricyclo[4.3.0.02,4]nonan-4-yl]methyl methanesulfonate (PubChem CID 57027204) has the molecular formula C31H58O6SSi2 and a molecular weight of 615.04 g/mol. Its IUPAC name is [(1S,6S,7S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-7-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3-oxatricyclo[4.3.0.02,4]nonan-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(1S,6S,7S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-7-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3-oxatricyclo[4.3.0.02,4]nonan-4-yl]methyl methanesulfonate
PubChem CID57027204
Molecular FormulaC31H58O6SSi2
Molecular Weight615.04 g/mol
Exact Mass614.35
IUPAC Name[(1S,6S,7S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-7-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3-oxatricyclo[4.3.0.02,4]nonan-4-yl]methyl methanesulfonate
SMILESCC(C)(C)[Si](C)(C)O[C@H](C=C[C@H]1[C@H]2CC3(COS(C)(=O)=O)OC3[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)C1CCCCC1
InChIInChI=1S/C31H58O6SSi2/c1-29(2,3)39(8,9)36-26(22-15-13-12-14-16-22)18-17-23-25-20-31(21-34-38(7,32)33)28(35-31)24(25)19-27(23)37-40(10,11)30(4,5)6/h17-18,22-28H,12-16,19-21H2,1-11H3/t23-,24-,25+,26+,27+,28?,31?/m0/s1
InChIKeyBOWSMCZQUGWLKB-KJTYQYIFSA-N
XLogP7.67
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.04
LogP ≤ 57.67
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-[tert-butyl(dimethyl)silyl]oxy-7-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3-oxatricyclo[4.3.0.02,4]nonan-4-yl]methyl methanesulfonate with MolForge

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Related Compounds

[(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
[(1S,6S,7S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-7-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyloct-1-enyl]-3-oxatricyclo[4.3.0.02,4]nonan-4-yl]methanol
CID 22850325
[(1S,2R,3aS,6aS)-1-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-4-diphenylphosphoryloxy-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane
CID 67940219
tert-butyl-(1-cyclopentyl-3-iodoprop-2-enoxy)-dimethylsilane
CID 54075058
[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[(E)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxyoct-1-enyl]cyclopentyl]methyl methanesulfonate
CID 46855805
tert-butyl-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-dimethylsilane;tert-butyl-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-dimethylsilane
CID 158464609
(3aR,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70579303
(5E)-5-[(3aS,4R,6aS)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoic acid
CID 18598034
tert-butyl (3R)-3-[1-[tert-butyl(dimethyl)silyl]oxy-3-methylsulfonyloxypropyl]piperidine-1-carboxylate
CID 171613128
(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetradeuteriooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 11730807
tert-butyl-[(1R)-1-cyclopropylprop-2-enoxy]-dimethylsilane
CID 67046197
[(2R,3aR,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]methyl methanesulfonate
CID 10831780

Frequently Asked Questions

What is the IUPAC name of [(1S,6S,7S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-7-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3-oxatricyclo[4.3.0.02,4]nonan-4-yl]methyl methanesulfonate?
The IUPAC name of [(1S,6S,7S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-7-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3-oxatricyclo[4.3.0.02,4]nonan-4-yl]methyl methanesulfonate (CID 57027204) is [(1S,6S,7S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-7-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-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-[tert-butyl(dimethyl)silyl]oxy-7-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3-oxatricyclo[4.3.0.02,4]nonan-4-yl]methyl methanesulfonate?
The canonical SMILES for [(1S,6S,7S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-7-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3-oxatricyclo[4.3.0.02,4]nonan-4-yl]methyl methanesulfonate is CC(C)(C)[Si](C)(C)O[C@H](C=C[C@H]1[C@H]2CC3(COS(C)(=O)=O)OC3[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)C1CCCCC1.
What is the InChIKey of [(1S,6S,7S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-7-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3-oxatricyclo[4.3.0.02,4]nonan-4-yl]methyl methanesulfonate?
The InChIKey is BOWSMCZQUGWLKB-KJTYQYIFSA-N. The full InChI is InChI=1S/C31H58O6SSi2/c1-29(2,3)39(8,9)36-26(22-15-13-12-14-16-22)18-17-23-25-20-31(21-34-38(7,32)33)28(35-31)24(25)19-27(23)37-40(10,11)30(4,5)6/h17-18,22-28H,12-16,19-21H2,1-11H3/t23-,24-,25+,26+,27+,28?,31?/m0/s1.
What are the key properties of [(1S,6S,7S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-7-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3-oxatricyclo[4.3.0.02,4]nonan-4-yl]methyl methanesulfonate?
[(1S,6S,7S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-7-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3-oxatricyclo[4.3.0.02,4]nonan-4-yl]methyl methanesulfonate has a molecular weight of 615.04 g/mol, XLogP of 7.67, 10 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-[tert-butyl(dimethyl)silyl]oxy-7-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3-oxatricyclo[4.3.0.02,4]nonan-4-yl]methyl methanesulfonate is sourced from PubChem (CID 57027204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).