4-[(2R,6R)-2-[(2S,10S,11S)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidene-10-(phenylsulfanylmethyl)trideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoxy-tert-butyl-dimethylsilane

C55H92O5SSi3 — CID 91294457

IUPAC4-[(2R,6R)-2-[(2S,10S,11S)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidene-10-(phenylsulfanylmethyl)trideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoxy-tert-butyl-dimethylsilane
SMILESC=C(CC(C=CC[C@H](CSc1ccccc1)[C@H](C=C[C@@H]1CC(C)=CCO1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C[C@H](C)C[C@@H]1CC=C[C@@H](CC#CCO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C55H92O5SSi3/c1-43-35-37-56-48(39-43)33-34-52(60-64(17,18)55(10,11)12)46(42-61-51-31-20-19-21-32-51)26-24-30-50(59-63(15,16)54(7,8)9)41-45(3)38-44(2)40-49-29-25-28-47(58-49)27-22-23-36-57-62(13,14)53(4,5)6/h19-21,24-25,28,30-35,44,46-50,52H,3,26-27,29,36-42H2,1-2,4-18H3/t44-,46+,47+,48+,49-,50?,52-/m0/s1
InChIKeyJTEABVOZFYHWJP-SHVGZPAQSA-N
MW949.66 g/mol
LogP15.90
Rot. Bonds22

About 4-[(2R,6R)-2-[(2S,10S,11S)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidene-10-(phenylsulfanylmethyl)trideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoxy-tert-butyl-dimethylsilane

4-[(2R,6R)-2-[(2S,10S,11S)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidene-10-(phenylsulfanylmethyl)trideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoxy-tert-butyl-dimethylsilane (PubChem CID 91294457) has the molecular formula C55H92O5SSi3 and a molecular weight of 949.66 g/mol. Its IUPAC name is 4-[(2R,6R)-2-[(2S,10S,11S)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidene-10-(phenylsulfanylmethyl)trideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name4-[(2R,6R)-2-[(2S,10S,11S)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidene-10-(phenylsulfanylmethyl)trideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoxy-tert-butyl-dimethylsilane
PubChem CID91294457
Molecular FormulaC55H92O5SSi3
Molecular Weight949.66 g/mol
Exact Mass948.60
IUPAC Name4-[(2R,6R)-2-[(2S,10S,11S)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidene-10-(phenylsulfanylmethyl)trideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoxy-tert-butyl-dimethylsilane
SMILESC=C(CC(C=CC[C@H](CSc1ccccc1)[C@H](C=C[C@@H]1CC(C)=CCO1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C[C@H](C)C[C@@H]1CC=C[C@@H](CC#CCO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C55H92O5SSi3/c1-43-35-37-56-48(39-43)33-34-52(60-64(17,18)55(10,11)12)46(42-61-51-31-20-19-21-32-51)26-24-30-50(59-63(15,16)54(7,8)9)41-45(3)38-44(2)40-49-29-25-28-47(58-49)27-22-23-36-57-62(13,14)53(4,5)6/h19-21,24-25,28,30-35,44,46-50,52H,3,26-27,29,36-42H2,1-2,4-18H3/t44-,46+,47+,48+,49-,50?,52-/m0/s1
InChIKeyJTEABVOZFYHWJP-SHVGZPAQSA-N
XLogP15.90
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.66
LogP ≤ 515.90
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': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[(2R,6R)-2-[(2S,10S,11S)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidene-10-(phenylsulfanylmethyl)trideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoxy-tert-butyl-dimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,6R)-2-[(2S,10S,11S)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidene-10-(phenylsulfanylmethyl)trideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoxy-tert-butyl-dimethylsilane?
The IUPAC name of 4-[(2R,6R)-2-[(2S,10S,11S)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidene-10-(phenylsulfanylmethyl)trideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoxy-tert-butyl-dimethylsilane (CID 91294457) is 4-[(2R,6R)-2-[(2S,10S,11S)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidene-10-(phenylsulfanylmethyl)trideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for 4-[(2R,6R)-2-[(2S,10S,11S)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidene-10-(phenylsulfanylmethyl)trideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoxy-tert-butyl-dimethylsilane?
The canonical SMILES for 4-[(2R,6R)-2-[(2S,10S,11S)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidene-10-(phenylsulfanylmethyl)trideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoxy-tert-butyl-dimethylsilane is C=C(CC(C=CC[C@H](CSc1ccccc1)[C@H](C=C[C@@H]1CC(C)=CCO1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C[C@H](C)C[C@@H]1CC=C[C@@H](CC#CCO[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of 4-[(2R,6R)-2-[(2S,10S,11S)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidene-10-(phenylsulfanylmethyl)trideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoxy-tert-butyl-dimethylsilane?
The InChIKey is JTEABVOZFYHWJP-SHVGZPAQSA-N. The full InChI is InChI=1S/C55H92O5SSi3/c1-43-35-37-56-48(39-43)33-34-52(60-64(17,18)55(10,11)12)46(42-61-51-31-20-19-21-32-51)26-24-30-50(59-63(15,16)54(7,8)9)41-45(3)38-44(2)40-49-29-25-28-47(58-49)27-22-23-36-57-62(13,14)53(4,5)6/h19-21,24-25,28,30-35,44,46-50,52H,3,26-27,29,36-42H2,1-2,4-18H3/t44-,46+,47+,48+,49-,50?,52-/m0/s1.
What are the key properties of 4-[(2R,6R)-2-[(2S,10S,11S)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidene-10-(phenylsulfanylmethyl)trideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoxy-tert-butyl-dimethylsilane?
4-[(2R,6R)-2-[(2S,10S,11S)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidene-10-(phenylsulfanylmethyl)trideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoxy-tert-butyl-dimethylsilane has a molecular weight of 949.66 g/mol, XLogP of 15.90, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,6R)-2-[(2S,10S,11S)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidene-10-(phenylsulfanylmethyl)trideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 91294457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).