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

C42H64O5Si — CID 54024342

IUPACmethyl 7-[(1R,2R)-3-[tert-butyl-[2-(4-ethylphenyl)ethyl]-phenylsilyl]oxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate
SMILESCCCCC(C)(O)C/C=C/[C@H]1C(O[Si](CCc2ccc(CC)cc2)(c2ccccc2)C(C)(C)C)CC(=O)[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C42H64O5Si/c1-8-10-29-42(6,45)30-18-22-37-36(21-16-11-12-17-23-40(44)46-7)38(43)32-39(37)47-48(41(3,4)5,35-19-14-13-15-20-35)31-28-34-26-24-33(9-2)25-27-34/h13-15,18-20,22,24-27,36-37,39,45H,8-12,16-17,21,23,28-32H2,1-7H3/b22-18+/t36-,37-,39?,42?,48?/m1/s1
InChIKeyLBCUXZHSQASQCE-RIXOXPPMSA-N
MW677.05 g/mol
LogP9.44
Rot. Bonds20

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

methyl 7-[(1R,2R)-3-[tert-butyl-[2-(4-ethylphenyl)ethyl]-phenylsilyl]oxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate (PubChem CID 54024342) has the molecular formula C42H64O5Si and a molecular weight of 677.05 g/mol. Its IUPAC name is methyl 7-[(1R,2R)-3-[tert-butyl-[2-(4-ethylphenyl)ethyl]-phenylsilyl]oxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R)-3-[tert-butyl-[2-(4-ethylphenyl)ethyl]-phenylsilyl]oxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate
PubChem CID54024342
Molecular FormulaC42H64O5Si
Molecular Weight677.05 g/mol
Exact Mass676.45
IUPAC Namemethyl 7-[(1R,2R)-3-[tert-butyl-[2-(4-ethylphenyl)ethyl]-phenylsilyl]oxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate
SMILESCCCCC(C)(O)C/C=C/[C@H]1C(O[Si](CCc2ccc(CC)cc2)(c2ccccc2)C(C)(C)C)CC(=O)[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C42H64O5Si/c1-8-10-29-42(6,45)30-18-22-37-36(21-16-11-12-17-23-40(44)46-7)38(43)32-39(37)47-48(41(3,4)5,35-19-14-13-15-20-35)31-28-34-26-24-33(9-2)25-27-34/h13-15,18-20,22,24-27,36-37,39,45H,8-12,16-17,21,23,28-32H2,1-7H3/b22-18+/t36-,37-,39?,42?,48?/m1/s1
InChIKeyLBCUXZHSQASQCE-RIXOXPPMSA-N
XLogP9.44
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.05
LogP ≤ 59.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-3-[tert-butyl-[2-(4-ethylphenyl)ethyl]-phenylsilyl]oxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R)-3-[tert-butyl-[2-(4-ethylphenyl)ethyl]-phenylsilyl]oxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2R)-3-[tert-butyl-[2-(4-ethylphenyl)ethyl]-phenylsilyl]oxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate (CID 54024342) is methyl 7-[(1R,2R)-3-[tert-butyl-[2-(4-ethylphenyl)ethyl]-phenylsilyl]oxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2R)-3-[tert-butyl-[2-(4-ethylphenyl)ethyl]-phenylsilyl]oxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2R)-3-[tert-butyl-[2-(4-ethylphenyl)ethyl]-phenylsilyl]oxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate is CCCCC(C)(O)C/C=C/[C@H]1C(O[Si](CCc2ccc(CC)cc2)(c2ccccc2)C(C)(C)C)CC(=O)[C@@H]1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[(1R,2R)-3-[tert-butyl-[2-(4-ethylphenyl)ethyl]-phenylsilyl]oxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate?
The InChIKey is LBCUXZHSQASQCE-RIXOXPPMSA-N. The full InChI is InChI=1S/C42H64O5Si/c1-8-10-29-42(6,45)30-18-22-37-36(21-16-11-12-17-23-40(44)46-7)38(43)32-39(37)47-48(41(3,4)5,35-19-14-13-15-20-35)31-28-34-26-24-33(9-2)25-27-34/h13-15,18-20,22,24-27,36-37,39,45H,8-12,16-17,21,23,28-32H2,1-7H3/b22-18+/t36-,37-,39?,42?,48?/m1/s1.
What are the key properties of methyl 7-[(1R,2R)-3-[tert-butyl-[2-(4-ethylphenyl)ethyl]-phenylsilyl]oxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate?
methyl 7-[(1R,2R)-3-[tert-butyl-[2-(4-ethylphenyl)ethyl]-phenylsilyl]oxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate has a molecular weight of 677.05 g/mol, XLogP of 9.44, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R)-3-[tert-butyl-[2-(4-ethylphenyl)ethyl]-phenylsilyl]oxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 54024342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).