[(1S,8R,9S,13R)-5-[tert-butyl(dimethyl)silyl]-8-[tert-butyl(dimethyl)silyl]oxy-11-[6-[(4-methoxyphenyl)methoxy]hexyl]-4-oxatricyclo[7.3.1.02,6]trideca-2,5,11-trien-13-yl] acetate

C40H64O6Si2 — CID 11083022

IUPAC[(1S,8R,9S,13R)-5-[tert-butyl(dimethyl)silyl]-8-[tert-butyl(dimethyl)silyl]oxy-11-[6-[(4-methoxyphenyl)methoxy]hexyl]-4-oxatricyclo[7.3.1.02,6]trideca-2,5,11-trien-13-yl] acetate
SMILESCOc1ccc(COCCCCCCC2=C[C@H]3c4coc([Si](C)(C)C(C)(C)C)c4C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C2)[C@@H]3OC(C)=O)cc1
InChIInChI=1S/C40H64O6Si2/c1-28(41)45-37-32-23-30(17-15-13-14-16-22-43-26-29-18-20-31(42-8)21-19-29)24-34(37)36(46-48(11,12)40(5,6)7)25-33-35(32)27-44-38(33)47(9,10)39(2,3)4/h18-21,23,27,32,34,36-37H,13-17,22,24-26H2,1-12H3/t32-,34+,36+,37+/m0/s1
InChIKeyLJAFVXJSDKICTN-ZLWLJAEKSA-N
MW697.12 g/mol
LogP10.08
Rot. Bonds14

About [(1S,8R,9S,13R)-5-[tert-butyl(dimethyl)silyl]-8-[tert-butyl(dimethyl)silyl]oxy-11-[6-[(4-methoxyphenyl)methoxy]hexyl]-4-oxatricyclo[7.3.1.02,6]trideca-2,5,11-trien-13-yl] acetate

[(1S,8R,9S,13R)-5-[tert-butyl(dimethyl)silyl]-8-[tert-butyl(dimethyl)silyl]oxy-11-[6-[(4-methoxyphenyl)methoxy]hexyl]-4-oxatricyclo[7.3.1.02,6]trideca-2,5,11-trien-13-yl] acetate (PubChem CID 11083022) has the molecular formula C40H64O6Si2 and a molecular weight of 697.12 g/mol. Its IUPAC name is [(1S,8R,9S,13R)-5-[tert-butyl(dimethyl)silyl]-8-[tert-butyl(dimethyl)silyl]oxy-11-[6-[(4-methoxyphenyl)methoxy]hexyl]-4-oxatricyclo[7.3.1.02,6]trideca-2,5,11-trien-13-yl] acetate.

Molecular Properties

Compound Name[(1S,8R,9S,13R)-5-[tert-butyl(dimethyl)silyl]-8-[tert-butyl(dimethyl)silyl]oxy-11-[6-[(4-methoxyphenyl)methoxy]hexyl]-4-oxatricyclo[7.3.1.02,6]trideca-2,5,11-trien-13-yl] acetate
PubChem CID11083022
Molecular FormulaC40H64O6Si2
Molecular Weight697.12 g/mol
Exact Mass696.42
IUPAC Name[(1S,8R,9S,13R)-5-[tert-butyl(dimethyl)silyl]-8-[tert-butyl(dimethyl)silyl]oxy-11-[6-[(4-methoxyphenyl)methoxy]hexyl]-4-oxatricyclo[7.3.1.02,6]trideca-2,5,11-trien-13-yl] acetate
SMILESCOc1ccc(COCCCCCCC2=C[C@H]3c4coc([Si](C)(C)C(C)(C)C)c4C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C2)[C@@H]3OC(C)=O)cc1
InChIInChI=1S/C40H64O6Si2/c1-28(41)45-37-32-23-30(17-15-13-14-16-22-43-26-29-18-20-31(42-8)21-19-29)24-34(37)36(46-48(11,12)40(5,6)7)25-33-35(32)27-44-38(33)47(9,10)39(2,3)4/h18-21,23,27,32,34,36-37H,13-17,22,24-26H2,1-12H3/t32-,34+,36+,37+/m0/s1
InChIKeyLJAFVXJSDKICTN-ZLWLJAEKSA-N
XLogP10.08
TPSA67.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.12
LogP ≤ 510.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze [(1S,8R,9S,13R)-5-[tert-butyl(dimethyl)silyl]-8-[tert-butyl(dimethyl)silyl]oxy-11-[6-[(4-methoxyphenyl)methoxy]hexyl]-4-oxatricyclo[7.3.1.02,6]trideca-2,5,11-trien-13-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,8R,9S,13R)-5-[tert-butyl(dimethyl)silyl]-8-[tert-butyl(dimethyl)silyl]oxy-11-[6-[(4-methoxyphenyl)methoxy]hexyl]-4-oxatricyclo[7.3.1.02,6]trideca-2,5,11-trien-13-yl] acetate?
The IUPAC name of [(1S,8R,9S,13R)-5-[tert-butyl(dimethyl)silyl]-8-[tert-butyl(dimethyl)silyl]oxy-11-[6-[(4-methoxyphenyl)methoxy]hexyl]-4-oxatricyclo[7.3.1.02,6]trideca-2,5,11-trien-13-yl] acetate (CID 11083022) is [(1S,8R,9S,13R)-5-[tert-butyl(dimethyl)silyl]-8-[tert-butyl(dimethyl)silyl]oxy-11-[6-[(4-methoxyphenyl)methoxy]hexyl]-4-oxatricyclo[7.3.1.02,6]trideca-2,5,11-trien-13-yl] acetate.
What is the SMILES notation for [(1S,8R,9S,13R)-5-[tert-butyl(dimethyl)silyl]-8-[tert-butyl(dimethyl)silyl]oxy-11-[6-[(4-methoxyphenyl)methoxy]hexyl]-4-oxatricyclo[7.3.1.02,6]trideca-2,5,11-trien-13-yl] acetate?
The canonical SMILES for [(1S,8R,9S,13R)-5-[tert-butyl(dimethyl)silyl]-8-[tert-butyl(dimethyl)silyl]oxy-11-[6-[(4-methoxyphenyl)methoxy]hexyl]-4-oxatricyclo[7.3.1.02,6]trideca-2,5,11-trien-13-yl] acetate is COc1ccc(COCCCCCCC2=C[C@H]3c4coc([Si](C)(C)C(C)(C)C)c4C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C2)[C@@H]3OC(C)=O)cc1.
What is the InChIKey of [(1S,8R,9S,13R)-5-[tert-butyl(dimethyl)silyl]-8-[tert-butyl(dimethyl)silyl]oxy-11-[6-[(4-methoxyphenyl)methoxy]hexyl]-4-oxatricyclo[7.3.1.02,6]trideca-2,5,11-trien-13-yl] acetate?
The InChIKey is LJAFVXJSDKICTN-ZLWLJAEKSA-N. The full InChI is InChI=1S/C40H64O6Si2/c1-28(41)45-37-32-23-30(17-15-13-14-16-22-43-26-29-18-20-31(42-8)21-19-29)24-34(37)36(46-48(11,12)40(5,6)7)25-33-35(32)27-44-38(33)47(9,10)39(2,3)4/h18-21,23,27,32,34,36-37H,13-17,22,24-26H2,1-12H3/t32-,34+,36+,37+/m0/s1.
What are the key properties of [(1S,8R,9S,13R)-5-[tert-butyl(dimethyl)silyl]-8-[tert-butyl(dimethyl)silyl]oxy-11-[6-[(4-methoxyphenyl)methoxy]hexyl]-4-oxatricyclo[7.3.1.02,6]trideca-2,5,11-trien-13-yl] acetate?
[(1S,8R,9S,13R)-5-[tert-butyl(dimethyl)silyl]-8-[tert-butyl(dimethyl)silyl]oxy-11-[6-[(4-methoxyphenyl)methoxy]hexyl]-4-oxatricyclo[7.3.1.02,6]trideca-2,5,11-trien-13-yl] acetate has a molecular weight of 697.12 g/mol, XLogP of 10.08, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8R,9S,13R)-5-[tert-butyl(dimethyl)silyl]-8-[tert-butyl(dimethyl)silyl]oxy-11-[6-[(4-methoxyphenyl)methoxy]hexyl]-4-oxatricyclo[7.3.1.02,6]trideca-2,5,11-trien-13-yl] acetate is sourced from PubChem (CID 11083022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).