(2E,4E,6R)-6-[(2R,4E,6E,10R,11R,12E,14S,18E)-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-dienoic acid

C46H82O7Si3 — CID 89004907

IUPAC(2E,4E,6R)-6-[(2R,4E,6E,10R,11R,12E,14S,18E)-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-dienoic acid
SMILESCC(/C=C/C(=O)O)=C\[C@@H](C)[C@H]1C/C(C)=C/C=C/CC[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)CCC/C=C/C(=O)O1
InChIInChI=1S/C46H82O7Si3/c1-34(2)56(35(3)4,36(5)6)53-42-30-29-40(51-55(16,17)46(10,11)12)25-21-19-23-27-45(49)50-43(39(9)32-38(8)28-31-44(47)48)33-37(7)24-20-18-22-26-41(42)52-54(13,14)15/h18,20,23-24,27-32,34-36,39-43H,19,21-22,25-26,33H2,1-17H3,(H,47,48)/b20-18+,27-23+,30-29+,31-28+,37-24+,38-32+/t39-,40+,41-,42-,43-/m1/s1
InChIKeyQKYFTDOYNTYVAW-UPYDHMLSSA-N
MW831.41 g/mol
LogP13.26
Rot. Bonds13

About (2E,4E,6R)-6-[(2R,4E,6E,10R,11R,12E,14S,18E)-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-dienoic acid

(2E,4E,6R)-6-[(2R,4E,6E,10R,11R,12E,14S,18E)-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-dienoic acid (PubChem CID 89004907) has the molecular formula C46H82O7Si3 and a molecular weight of 831.41 g/mol. Its IUPAC name is (2E,4E,6R)-6-[(2R,4E,6E,10R,11R,12E,14S,18E)-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-dienoic acid.

Molecular Properties

Compound Name(2E,4E,6R)-6-[(2R,4E,6E,10R,11R,12E,14S,18E)-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-dienoic acid
PubChem CID89004907
Molecular FormulaC46H82O7Si3
Molecular Weight831.41 g/mol
Exact Mass830.54
IUPAC Name(2E,4E,6R)-6-[(2R,4E,6E,10R,11R,12E,14S,18E)-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-dienoic acid
SMILESCC(/C=C/C(=O)O)=C\[C@@H](C)[C@H]1C/C(C)=C/C=C/CC[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)CCC/C=C/C(=O)O1
InChIInChI=1S/C46H82O7Si3/c1-34(2)56(35(3)4,36(5)6)53-42-30-29-40(51-55(16,17)46(10,11)12)25-21-19-23-27-45(49)50-43(39(9)32-38(8)28-31-44(47)48)33-37(7)24-20-18-22-26-41(42)52-54(13,14)15/h18,20,23-24,27-32,34-36,39-43H,19,21-22,25-26,33H2,1-17H3,(H,47,48)/b20-18+,27-23+,30-29+,31-28+,37-24+,38-32+/t39-,40+,41-,42-,43-/m1/s1
InChIKeyQKYFTDOYNTYVAW-UPYDHMLSSA-N
XLogP13.26
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.41
LogP ≤ 513.26
H-Bond Donors ≤ 51
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E,6R)-6-[(2R,4E,6E,10R,11R,12E,14S,18E)-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-dienoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6R)-6-[(2R,4E,6E,10R,11R,12E,14S,18E)-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-dienoic acid?
The IUPAC name of (2E,4E,6R)-6-[(2R,4E,6E,10R,11R,12E,14S,18E)-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-dienoic acid (CID 89004907) is (2E,4E,6R)-6-[(2R,4E,6E,10R,11R,12E,14S,18E)-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-dienoic acid.
What is the SMILES notation for (2E,4E,6R)-6-[(2R,4E,6E,10R,11R,12E,14S,18E)-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-dienoic acid?
The canonical SMILES for (2E,4E,6R)-6-[(2R,4E,6E,10R,11R,12E,14S,18E)-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-dienoic acid is CC(/C=C/C(=O)O)=C\[C@@H](C)[C@H]1C/C(C)=C/C=C/CC[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)CCC/C=C/C(=O)O1.
What is the InChIKey of (2E,4E,6R)-6-[(2R,4E,6E,10R,11R,12E,14S,18E)-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-dienoic acid?
The InChIKey is QKYFTDOYNTYVAW-UPYDHMLSSA-N. The full InChI is InChI=1S/C46H82O7Si3/c1-34(2)56(35(3)4,36(5)6)53-42-30-29-40(51-55(16,17)46(10,11)12)25-21-19-23-27-45(49)50-43(39(9)32-38(8)28-31-44(47)48)33-37(7)24-20-18-22-26-41(42)52-54(13,14)15/h18,20,23-24,27-32,34-36,39-43H,19,21-22,25-26,33H2,1-17H3,(H,47,48)/b20-18+,27-23+,30-29+,31-28+,37-24+,38-32+/t39-,40+,41-,42-,43-/m1/s1.
What are the key properties of (2E,4E,6R)-6-[(2R,4E,6E,10R,11R,12E,14S,18E)-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-dienoic acid?
(2E,4E,6R)-6-[(2R,4E,6E,10R,11R,12E,14S,18E)-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-dienoic acid has a molecular weight of 831.41 g/mol, XLogP of 13.26, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6R)-6-[(2R,4E,6E,10R,11R,12E,14S,18E)-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-dienoic acid is sourced from PubChem (CID 89004907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).