[(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

C30H58O4Si2 — CID 22850325

IUPAC[(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
SMILESCCCCCC(C)(/C=C/[C@H]1[C@H]2CC3(CO)OC3[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H58O4Si2/c1-13-14-15-17-29(8,34-36(11,12)28(5,6)7)18-16-22-24-20-30(21-31)26(32-30)23(24)19-25(22)33-35(9,10)27(2,3)4/h16,18,22-26,31H,13-15,17,19-21H2,1-12H3/b18-16+/t22-,23-,24+,25+,26?,29?,30?/m0/s1
InChIKeyQNBLJNRIJZCTQL-JMWGVAKYSA-N
MW538.96 g/mol
LogP8.08
Rot. Bonds11

About [(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

[(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 (PubChem CID 22850325) has the molecular formula C30H58O4Si2 and a molecular weight of 538.96 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID22850325
Molecular FormulaC30H58O4Si2
Molecular Weight538.96 g/mol
Exact Mass538.39
IUPAC Name[(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
SMILESCCCCCC(C)(/C=C/[C@H]1[C@H]2CC3(CO)OC3[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H58O4Si2/c1-13-14-15-17-29(8,34-36(11,12)28(5,6)7)18-16-22-24-20-30(21-31)26(32-30)23(24)19-25(22)33-35(9,10)27(2,3)4/h16,18,22-26,31H,13-15,17,19-21H2,1-12H3/b18-16+/t22-,23-,24+,25+,26?,29?,30?/m0/s1
InChIKeyQNBLJNRIJZCTQL-JMWGVAKYSA-N
XLogP8.08
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.96
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol
CID 57002540
(E)-1-[(1R,2S,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethenylcyclopentyl]oct-1-en-3-ol
CID 101200500
(3S)-1-[(1'S,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]oct-1-en-3-ol
CID 57110528
(E,3S)-1-[(1R,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2-hydroxyethyl)cyclopentyl]oct-1-en-3-ol
CID 101200510
(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-oct-1-enyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 68733852
[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methanol
CID 54218157
[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-pentyloxolan-2-yl]methanol
CID 10709517
(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
(3aS,4S,5R,6aS)-5-[butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol
CID 67820758
(1S,2S,4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexane-1,2-diol
CID 101111315

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCC(C)(/C=C/[C@H]1[C@H]2CC3(CO)OC3[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(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?
The InChIKey is QNBLJNRIJZCTQL-JMWGVAKYSA-N. The full InChI is InChI=1S/C30H58O4Si2/c1-13-14-15-17-29(8,34-36(11,12)28(5,6)7)18-16-22-24-20-30(21-31)26(32-30)23(24)19-25(22)33-35(9,10)27(2,3)4/h16,18,22-26,31H,13-15,17,19-21H2,1-12H3/b18-16+/t22-,23-,24+,25+,26?,29?,30?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 538.96 g/mol, XLogP of 8.08, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 22850325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).