methyl (6S)-6-[(2S,10R,11R,14R)-14-hydroxy-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

C41H70O7Si2 — CID 91287708

IUPACmethyl (6S)-6-[(2S,10R,11R,14R)-14-hydroxy-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)CCCC=CC(=O)O1
InChIInChI=1S/C41H70O7Si2/c1-30(2)50(31(3)4,32(5)6)48-38-26-25-36(42)21-17-15-19-23-41(44)46-39(35(9)28-34(8)24-27-40(43)45-10)29-33(7)20-16-14-18-22-37(38)47-49(11,12)13/h14,16,19-20,23-28,30-32,35-39,42H,15,17-18,21-22,29H2,1-13H3/t35-,36+,37+,38+,39-/m0/s1
InChIKeyJHGSGXLTIHHVAO-VVXKLNNTSA-N
MW731.18 g/mol
LogP10.32
Rot. Bonds11

About methyl (6S)-6-[(2S,10R,11R,14R)-14-hydroxy-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-hydroxy-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 91287708) has the molecular formula C41H70O7Si2 and a molecular weight of 731.18 g/mol. Its IUPAC name is methyl (6S)-6-[(2S,10R,11R,14R)-14-hydroxy-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-hydroxy-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 CID91287708
Molecular FormulaC41H70O7Si2
Molecular Weight731.18 g/mol
Exact Mass730.47
IUPAC Namemethyl (6S)-6-[(2S,10R,11R,14R)-14-hydroxy-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)CCCC=CC(=O)O1
InChIInChI=1S/C41H70O7Si2/c1-30(2)50(31(3)4,32(5)6)48-38-26-25-36(42)21-17-15-19-23-41(44)46-39(35(9)28-34(8)24-27-40(43)45-10)29-33(7)20-16-14-18-22-37(38)47-49(11,12)13/h14,16,19-20,23-28,30-32,35-39,42H,15,17-18,21-22,29H2,1-13H3/t35-,36+,37+,38+,39-/m0/s1
InChIKeyJHGSGXLTIHHVAO-VVXKLNNTSA-N
XLogP10.32
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.18
LogP ≤ 510.32
H-Bond Donors ≤ 51
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-hydroxy-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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (6S)-6-[(2S,10R,11R,14R)-14-hydroxy-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-hydroxy-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 91287708) is methyl (6S)-6-[(2S,10R,11R,14R)-14-hydroxy-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-hydroxy-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-hydroxy-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)CCCC=CC(=O)O1.
What is the InChIKey of methyl (6S)-6-[(2S,10R,11R,14R)-14-hydroxy-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 JHGSGXLTIHHVAO-VVXKLNNTSA-N. The full InChI is InChI=1S/C41H70O7Si2/c1-30(2)50(31(3)4,32(5)6)48-38-26-25-36(42)21-17-15-19-23-41(44)46-39(35(9)28-34(8)24-27-40(43)45-10)29-33(7)20-16-14-18-22-37(38)47-49(11,12)13/h14,16,19-20,23-28,30-32,35-39,42H,15,17-18,21-22,29H2,1-13H3/t35-,36+,37+,38+,39-/m0/s1.
What are the key properties of methyl (6S)-6-[(2S,10R,11R,14R)-14-hydroxy-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-hydroxy-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 731.18 g/mol, XLogP of 10.32, 11 rotatable bonds, 1 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-hydroxy-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 91287708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).