3-[3-[(2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]phenyl]-2-methylpropanoic acid

C37H52O5Si — CID 66862232

IUPAC3-[3-[(2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]phenyl]-2-methylpropanoic acid
SMILESCOc1cc([C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCCc2ccccc2)Cc2cccc(CC(C)C(=O)O)c2)cc(OC)c1C
InChIInChI=1S/C37H52O5Si/c1-26(36(38)39)21-29-18-13-19-30(22-29)23-31(20-14-17-28-15-11-10-12-16-28)35(42-43(8,9)37(3,4)5)32-24-33(40-6)27(2)34(25-32)41-7/h10-13,15-16,18-19,22,24-26,31,35H,14,17,20-21,23H2,1-9H3,(H,38,39)/t26?,31-,35-/m0/s1
InChIKeyMMROGRGTHCNAIE-PTQUKGDQSA-N
MW604.90 g/mol
LogP9.22
Rot. Bonds15

About 3-[3-[(2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]phenyl]-2-methylpropanoic acid

3-[3-[(2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]phenyl]-2-methylpropanoic acid (PubChem CID 66862232) has the molecular formula C37H52O5Si and a molecular weight of 604.90 g/mol. Its IUPAC name is 3-[3-[(2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-[(2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]phenyl]-2-methylpropanoic acid
PubChem CID66862232
Molecular FormulaC37H52O5Si
Molecular Weight604.90 g/mol
Exact Mass604.36
IUPAC Name3-[3-[(2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]phenyl]-2-methylpropanoic acid
SMILESCOc1cc([C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCCc2ccccc2)Cc2cccc(CC(C)C(=O)O)c2)cc(OC)c1C
InChIInChI=1S/C37H52O5Si/c1-26(36(38)39)21-29-18-13-19-30(22-29)23-31(20-14-17-28-15-11-10-12-16-28)35(42-43(8,9)37(3,4)5)32-24-33(40-6)27(2)34(25-32)41-7/h10-13,15-16,18-19,22,24-26,31,35H,14,17,20-21,23H2,1-9H3,(H,38,39)/t26?,31-,35-/m0/s1
InChIKeyMMROGRGTHCNAIE-PTQUKGDQSA-N
XLogP9.22
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.90
LogP ≤ 59.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[3-[(2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]phenyl]-2-methylpropanoic acid (CID 66862232) is 3-[3-[(2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-[(2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-[(2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]phenyl]-2-methylpropanoic acid is COc1cc([C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCCc2ccccc2)Cc2cccc(CC(C)C(=O)O)c2)cc(OC)c1C.
What is the InChIKey of 3-[3-[(2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]phenyl]-2-methylpropanoic acid?
The InChIKey is MMROGRGTHCNAIE-PTQUKGDQSA-N. The full InChI is InChI=1S/C37H52O5Si/c1-26(36(38)39)21-29-18-13-19-30(22-29)23-31(20-14-17-28-15-11-10-12-16-28)35(42-43(8,9)37(3,4)5)32-24-33(40-6)27(2)34(25-32)41-7/h10-13,15-16,18-19,22,24-26,31,35H,14,17,20-21,23H2,1-9H3,(H,38,39)/t26?,31-,35-/m0/s1.
What are the key properties of 3-[3-[(2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]phenyl]-2-methylpropanoic acid?
3-[3-[(2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]phenyl]-2-methylpropanoic acid has a molecular weight of 604.90 g/mol, XLogP of 9.22, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 66862232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).