methyl 7-[(1R,2R,3R)-3-[tert-butyl-[4-[ethyl(methyl)amino]phenyl]-methylsilyl]oxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate chloride

C36H61ClNO5Si- — CID 159463587

IUPACmethyl 7-[(1R,2R,3R)-3-[tert-butyl-[4-[ethyl(methyl)amino]phenyl]-methylsilyl]oxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate chloride
SMILESCCCCC(C)(O)C/C=C/[C@H]1[C@H](O[Si](C)(c2ccc(N(C)CC)cc2)C(C)(C)C)CC(=O)[C@@H]1CCCCCCC(=O)OC.[Cl-]
InChIInChI=1S/C36H61NO5Si.ClH/c1-10-12-25-36(6,40)26-17-19-31-30(18-15-13-14-16-20-34(39)41-8)32(38)27-33(31)42-43(9,35(3,4)5)29-23-21-28(22-24-29)37(7)11-2;/h17,19,21-24,30-31,33,40H,10-16,18,20,25-27H2,1-9H3;1H/p-1/b19-17+;/t30-,31-,33-,36?,43?;/m1./s1
InChIKeyIQMLVKJGMVGUJJ-ODDIJLNSSA-M
MW651.42 g/mol
LogP4.72
Rot. Bonds18

About methyl 7-[(1R,2R,3R)-3-[tert-butyl-[4-[ethyl(methyl)amino]phenyl]-methylsilyl]oxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate chloride

methyl 7-[(1R,2R,3R)-3-[tert-butyl-[4-[ethyl(methyl)amino]phenyl]-methylsilyl]oxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate chloride (PubChem CID 159463587) has the molecular formula C36H61ClNO5Si- and a molecular weight of 651.42 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R)-3-[tert-butyl-[4-[ethyl(methyl)amino]phenyl]-methylsilyl]oxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate chloride.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R)-3-[tert-butyl-[4-[ethyl(methyl)amino]phenyl]-methylsilyl]oxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate chloride
PubChem CID159463587
Molecular FormulaC36H61ClNO5Si-
Molecular Weight651.42 g/mol
Exact Mass650.40
IUPAC Namemethyl 7-[(1R,2R,3R)-3-[tert-butyl-[4-[ethyl(methyl)amino]phenyl]-methylsilyl]oxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate chloride
SMILESCCCCC(C)(O)C/C=C/[C@H]1[C@H](O[Si](C)(c2ccc(N(C)CC)cc2)C(C)(C)C)CC(=O)[C@@H]1CCCCCCC(=O)OC.[Cl-]
InChIInChI=1S/C36H61NO5Si.ClH/c1-10-12-25-36(6,40)26-17-19-31-30(18-15-13-14-16-20-34(39)41-8)32(38)27-33(31)42-43(9,35(3,4)5)29-23-21-28(22-24-29)37(7)11-2;/h17,19,21-24,30-31,33,40H,10-16,18,20,25-27H2,1-9H3;1H/p-1/b19-17+;/t30-,31-,33-,36?,43?;/m1./s1
InChIKeyIQMLVKJGMVGUJJ-ODDIJLNSSA-M
XLogP4.72
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.42
LogP ≤ 54.72
H-Bond Donors ≤ 51
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 methyl 7-[(1R,2R,3R)-3-[tert-butyl-[4-[ethyl(methyl)amino]phenyl]-methylsilyl]oxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,3R)-3-[tert-butyl-[4-[ethyl(methyl)amino]phenyl]-methylsilyl]oxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate chloride?
The IUPAC name of methyl 7-[(1R,2R,3R)-3-[tert-butyl-[4-[ethyl(methyl)amino]phenyl]-methylsilyl]oxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate chloride (CID 159463587) is methyl 7-[(1R,2R,3R)-3-[tert-butyl-[4-[ethyl(methyl)amino]phenyl]-methylsilyl]oxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate chloride.
What is the SMILES notation for methyl 7-[(1R,2R,3R)-3-[tert-butyl-[4-[ethyl(methyl)amino]phenyl]-methylsilyl]oxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate chloride?
The canonical SMILES for methyl 7-[(1R,2R,3R)-3-[tert-butyl-[4-[ethyl(methyl)amino]phenyl]-methylsilyl]oxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate chloride is CCCCC(C)(O)C/C=C/[C@H]1[C@H](O[Si](C)(c2ccc(N(C)CC)cc2)C(C)(C)C)CC(=O)[C@@H]1CCCCCCC(=O)OC.[Cl-].
What is the InChIKey of methyl 7-[(1R,2R,3R)-3-[tert-butyl-[4-[ethyl(methyl)amino]phenyl]-methylsilyl]oxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate chloride?
The InChIKey is IQMLVKJGMVGUJJ-ODDIJLNSSA-M. The full InChI is InChI=1S/C36H61NO5Si.ClH/c1-10-12-25-36(6,40)26-17-19-31-30(18-15-13-14-16-20-34(39)41-8)32(38)27-33(31)42-43(9,35(3,4)5)29-23-21-28(22-24-29)37(7)11-2;/h17,19,21-24,30-31,33,40H,10-16,18,20,25-27H2,1-9H3;1H/p-1/b19-17+;/t30-,31-,33-,36?,43?;/m1./s1.
What are the key properties of methyl 7-[(1R,2R,3R)-3-[tert-butyl-[4-[ethyl(methyl)amino]phenyl]-methylsilyl]oxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate chloride?
methyl 7-[(1R,2R,3R)-3-[tert-butyl-[4-[ethyl(methyl)amino]phenyl]-methylsilyl]oxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate chloride has a molecular weight of 651.42 g/mol, XLogP of 4.72, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,3R)-3-[tert-butyl-[4-[ethyl(methyl)amino]phenyl]-methylsilyl]oxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate chloride is sourced from PubChem (CID 159463587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).