methyl (6S)-6-[(2S,10R,11R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-20-oxo-10-trimethylsilyloxy-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoate

C47H84O7Si3 — CID 91331077

IUPACmethyl (6S)-6-[(2S,10R,11R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-20-oxo-10-trimethylsilyloxy-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoate
SMILESCOC(=O)C=CC(C)=C[C@H](C)[C@@H]1CC(C)=CC=CCC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)C=C[C@H](O[Si](C)(C)C(C)(C)C)CCCC=CC(=O)O1
InChIInChI=1S/C47H84O7Si3/c1-35(2)57(36(3)4,37(5)6)54-43-31-30-41(52-56(17,18)47(10,11)12)26-22-20-24-28-46(49)51-44(40(9)33-39(8)29-32-45(48)50-13)34-38(7)25-21-19-23-27-42(43)53-55(14,15)16/h19,21,24-25,28-33,35-37,40-44H,20,22-23,26-27,34H2,1-18H3/t40-,41+,42+,43+,44-/m0/s1
InChIKeyTXCVTEYYFWATHR-POJZFAQQSA-N
MW845.44 g/mol
LogP13.35
Rot. Bonds13

About methyl (6S)-6-[(2S,10R,11R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-20-oxo-10-trimethylsilyloxy-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoate

methyl (6S)-6-[(2S,10R,11R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-20-oxo-10-trimethylsilyloxy-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoate (PubChem CID 91331077) has the molecular formula C47H84O7Si3 and a molecular weight of 845.44 g/mol. Its IUPAC name is methyl (6S)-6-[(2S,10R,11R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-20-oxo-10-trimethylsilyloxy-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (6S)-6-[(2S,10R,11R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-20-oxo-10-trimethylsilyloxy-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoate
PubChem CID91331077
Molecular FormulaC47H84O7Si3
Molecular Weight845.44 g/mol
Exact Mass844.55
IUPAC Namemethyl (6S)-6-[(2S,10R,11R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-20-oxo-10-trimethylsilyloxy-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoate
SMILESCOC(=O)C=CC(C)=C[C@H](C)[C@@H]1CC(C)=CC=CCC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)C=C[C@H](O[Si](C)(C)C(C)(C)C)CCCC=CC(=O)O1
InChIInChI=1S/C47H84O7Si3/c1-35(2)57(36(3)4,37(5)6)54-43-31-30-41(52-56(17,18)47(10,11)12)26-22-20-24-28-46(49)51-44(40(9)33-39(8)29-32-45(48)50-13)34-38(7)25-21-19-23-27-42(43)53-55(14,15)16/h19,21,24-25,28-33,35-37,40-44H,20,22-23,26-27,34H2,1-18H3/t40-,41+,42+,43+,44-/m0/s1
InChIKeyTXCVTEYYFWATHR-POJZFAQQSA-N
XLogP13.35
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.44
LogP ≤ 513.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (6S)-6-[(2S,10R,11R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-20-oxo-10-trimethylsilyloxy-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (6S)-6-[(2S,10R,11R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-20-oxo-10-trimethylsilyloxy-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoate?
The IUPAC name of methyl (6S)-6-[(2S,10R,11R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-20-oxo-10-trimethylsilyloxy-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoate (CID 91331077) is methyl (6S)-6-[(2S,10R,11R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-20-oxo-10-trimethylsilyloxy-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoate.
What is the SMILES notation for methyl (6S)-6-[(2S,10R,11R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-20-oxo-10-trimethylsilyloxy-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoate?
The canonical SMILES for methyl (6S)-6-[(2S,10R,11R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-20-oxo-10-trimethylsilyloxy-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoate is COC(=O)C=CC(C)=C[C@H](C)[C@@H]1CC(C)=CC=CCC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)C=C[C@H](O[Si](C)(C)C(C)(C)C)CCCC=CC(=O)O1.
What is the InChIKey of methyl (6S)-6-[(2S,10R,11R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-20-oxo-10-trimethylsilyloxy-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoate?
The InChIKey is TXCVTEYYFWATHR-POJZFAQQSA-N. The full InChI is InChI=1S/C47H84O7Si3/c1-35(2)57(36(3)4,37(5)6)54-43-31-30-41(52-56(17,18)47(10,11)12)26-22-20-24-28-46(49)51-44(40(9)33-39(8)29-32-45(48)50-13)34-38(7)25-21-19-23-27-42(43)53-55(14,15)16/h19,21,24-25,28-33,35-37,40-44H,20,22-23,26-27,34H2,1-18H3/t40-,41+,42+,43+,44-/m0/s1.
What are the key properties of methyl (6S)-6-[(2S,10R,11R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-20-oxo-10-trimethylsilyloxy-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoate?
methyl (6S)-6-[(2S,10R,11R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-20-oxo-10-trimethylsilyloxy-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoate has a molecular weight of 845.44 g/mol, XLogP of 13.35, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-6-[(2S,10R,11R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-20-oxo-10-trimethylsilyloxy-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoate is sourced from PubChem (CID 91331077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).