ethyl (3R)-3-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methylamino]propanoate

C39H45NO7 — CID 101341512

About ethyl (3R)-3-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methylamino]propanoate

ethyl (3R)-3-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methylamino]propanoate (PubChem CID 101341512) has the molecular formula C39H45NO7 and a molecular weight of 639.79 g/mol. Its IUPAC name is ethyl (3R)-3-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methylamino]propanoate.

Molecular Properties

• Compound Name: ethyl (3R)-3-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methylamino]propanoate
• PubChem CID: 101341512
• Molecular Formula: C39H45NO7
• Molecular Weight: 639.79 g/mol
• Exact Mass: 639.32
• IUPAC Name: ethyl (3R)-3-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methylamino]propanoate
• SMILES: CCOC(=O)C[C@@H](NCc1ccc(OC)cc1)[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C39H45NO7/c1-3-44-36(41)23-34(40-24-29-19-21-33(42-2)22-20-29)37-39(46-27-32-17-11-6-12-18-32)38(45-26-31-15-9-5-10-16-31)35(47-37)28-43-25-30-13-7-4-8-14-30/h4-22,34-35,37-40H,3,23-28H2,1-2H3/t34-,35-,37+,38-,39+/m1/s1
• InChIKey: POOGOTMUDBKDBG-QOCYVYKESA-N
• XLogP: 6.26
• TPSA: 84.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.79
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methylamino]propanoate?

The IUPAC name of ethyl (3R)-3-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methylamino]propanoate (CID 101341512) is ethyl (3R)-3-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methylamino]propanoate.

What is the SMILES notation for ethyl (3R)-3-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methylamino]propanoate?

The canonical SMILES for ethyl (3R)-3-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methylamino]propanoate is CCOC(=O)C[C@@H](NCc1ccc(OC)cc1)[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1.

What is the InChIKey of ethyl (3R)-3-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methylamino]propanoate?

The InChIKey is POOGOTMUDBKDBG-QOCYVYKESA-N. The full InChI is InChI=1S/C39H45NO7/c1-3-44-36(41)23-34(40-24-29-19-21-33(42-2)22-20-29)37-39(46-27-32-17-11-6-12-18-32)38(45-26-31-15-9-5-10-16-31)35(47-37)28-43-25-30-13-7-4-8-14-30/h4-22,34-35,37-40H,3,23-28H2,1-2H3/t34-,35-,37+,38-,39+/m1/s1.

What are the key properties of ethyl (3R)-3-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methylamino]propanoate?

ethyl (3R)-3-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methylamino]propanoate has a molecular weight of 639.79 g/mol, XLogP of 6.26, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R)-3-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methylamino]propanoate is sourced from PubChem (CID 101341512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).