(2R,3S,4S,5S)-2-[1,2-bis(phenylmethoxy)ethyl]-1-hydroxy-5-(4-methoxy-3-phenylmethoxyphenyl)-3,4-bis(phenylmethoxy)pyrrolidine

C48H49NO7 — CID 132917814

IUPAC(2R,3S,4S,5S)-2-[1,2-bis(phenylmethoxy)ethyl]-1-hydroxy-5-(4-methoxy-3-phenylmethoxyphenyl)-3,4-bis(phenylmethoxy)pyrrolidine
SMILESCOc1ccc([C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H](C(COCc3ccccc3)OCc3ccccc3)N2O)cc1OCc1ccccc1
InChIInChI=1S/C48H49NO7/c1-51-42-28-27-41(29-43(42)53-31-37-19-9-3-10-20-37)45-47(55-33-39-23-13-5-14-24-39)48(56-34-40-25-15-6-16-26-40)46(49(45)50)44(54-32-38-21-11-4-12-22-38)35-52-30-36-17-7-2-8-18-36/h2-29,44-48,50H,30-35H2,1H3/t44?,45-,46+,47-,48-/m0/s1
InChIKeyOBHJMIUAYYAXIO-PIDWKKISSA-N
MW751.92 g/mol
LogP9.36
Rot. Bonds19

About (2R,3S,4S,5S)-2-[1,2-bis(phenylmethoxy)ethyl]-1-hydroxy-5-(4-methoxy-3-phenylmethoxyphenyl)-3,4-bis(phenylmethoxy)pyrrolidine

(2R,3S,4S,5S)-2-[1,2-bis(phenylmethoxy)ethyl]-1-hydroxy-5-(4-methoxy-3-phenylmethoxyphenyl)-3,4-bis(phenylmethoxy)pyrrolidine (PubChem CID 132917814) has the molecular formula C48H49NO7 and a molecular weight of 751.92 g/mol. Its IUPAC name is (2R,3S,4S,5S)-2-[1,2-bis(phenylmethoxy)ethyl]-1-hydroxy-5-(4-methoxy-3-phenylmethoxyphenyl)-3,4-bis(phenylmethoxy)pyrrolidine.

Molecular Properties

Compound Name(2R,3S,4S,5S)-2-[1,2-bis(phenylmethoxy)ethyl]-1-hydroxy-5-(4-methoxy-3-phenylmethoxyphenyl)-3,4-bis(phenylmethoxy)pyrrolidine
PubChem CID132917814
Molecular FormulaC48H49NO7
Molecular Weight751.92 g/mol
Exact Mass751.35
IUPAC Name(2R,3S,4S,5S)-2-[1,2-bis(phenylmethoxy)ethyl]-1-hydroxy-5-(4-methoxy-3-phenylmethoxyphenyl)-3,4-bis(phenylmethoxy)pyrrolidine
SMILESCOc1ccc([C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H](C(COCc3ccccc3)OCc3ccccc3)N2O)cc1OCc1ccccc1
InChIInChI=1S/C48H49NO7/c1-51-42-28-27-41(29-43(42)53-31-37-19-9-3-10-20-37)45-47(55-33-39-23-13-5-14-24-39)48(56-34-40-25-15-6-16-26-40)46(49(45)50)44(54-32-38-21-11-4-12-22-38)35-52-30-36-17-7-2-8-18-36/h2-29,44-48,50H,30-35H2,1H3/t44?,45-,46+,47-,48-/m0/s1
InChIKeyOBHJMIUAYYAXIO-PIDWKKISSA-N
XLogP9.36
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.92
LogP ≤ 59.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S)-2-[1,2-bis(phenylmethoxy)ethyl]-1-hydroxy-5-(4-methoxy-3-phenylmethoxyphenyl)-3,4-bis(phenylmethoxy)pyrrolidine?
The IUPAC name of (2R,3S,4S,5S)-2-[1,2-bis(phenylmethoxy)ethyl]-1-hydroxy-5-(4-methoxy-3-phenylmethoxyphenyl)-3,4-bis(phenylmethoxy)pyrrolidine (CID 132917814) is (2R,3S,4S,5S)-2-[1,2-bis(phenylmethoxy)ethyl]-1-hydroxy-5-(4-methoxy-3-phenylmethoxyphenyl)-3,4-bis(phenylmethoxy)pyrrolidine.
What is the SMILES notation for (2R,3S,4S,5S)-2-[1,2-bis(phenylmethoxy)ethyl]-1-hydroxy-5-(4-methoxy-3-phenylmethoxyphenyl)-3,4-bis(phenylmethoxy)pyrrolidine?
The canonical SMILES for (2R,3S,4S,5S)-2-[1,2-bis(phenylmethoxy)ethyl]-1-hydroxy-5-(4-methoxy-3-phenylmethoxyphenyl)-3,4-bis(phenylmethoxy)pyrrolidine is COc1ccc([C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H](C(COCc3ccccc3)OCc3ccccc3)N2O)cc1OCc1ccccc1.
What is the InChIKey of (2R,3S,4S,5S)-2-[1,2-bis(phenylmethoxy)ethyl]-1-hydroxy-5-(4-methoxy-3-phenylmethoxyphenyl)-3,4-bis(phenylmethoxy)pyrrolidine?
The InChIKey is OBHJMIUAYYAXIO-PIDWKKISSA-N. The full InChI is InChI=1S/C48H49NO7/c1-51-42-28-27-41(29-43(42)53-31-37-19-9-3-10-20-37)45-47(55-33-39-23-13-5-14-24-39)48(56-34-40-25-15-6-16-26-40)46(49(45)50)44(54-32-38-21-11-4-12-22-38)35-52-30-36-17-7-2-8-18-36/h2-29,44-48,50H,30-35H2,1H3/t44?,45-,46+,47-,48-/m0/s1.
What are the key properties of (2R,3S,4S,5S)-2-[1,2-bis(phenylmethoxy)ethyl]-1-hydroxy-5-(4-methoxy-3-phenylmethoxyphenyl)-3,4-bis(phenylmethoxy)pyrrolidine?
(2R,3S,4S,5S)-2-[1,2-bis(phenylmethoxy)ethyl]-1-hydroxy-5-(4-methoxy-3-phenylmethoxyphenyl)-3,4-bis(phenylmethoxy)pyrrolidine has a molecular weight of 751.92 g/mol, XLogP of 9.36, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S)-2-[1,2-bis(phenylmethoxy)ethyl]-1-hydroxy-5-(4-methoxy-3-phenylmethoxyphenyl)-3,4-bis(phenylmethoxy)pyrrolidine is sourced from PubChem (CID 132917814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).