1-[(2R,4S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]nonane-1,8-dione

C35H43NO6 — CID 159837849

About 1-[(2R,4S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]nonane-1,8-dione

1-[(2R,4S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]nonane-1,8-dione (PubChem CID 159837849) has the molecular formula C35H43NO6 and a molecular weight of 573.73 g/mol. Its IUPAC name is 1-[(2R,4S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]nonane-1,8-dione.

Molecular Properties

• Compound Name: 1-[(2R,4S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]nonane-1,8-dione
• PubChem CID: 159837849
• Molecular Formula: C35H43NO6
• Molecular Weight: 573.73 g/mol
• Exact Mass: 573.31
• IUPAC Name: 1-[(2R,4S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]nonane-1,8-dione
• SMILES: COc1ccc(C(OC[C@H]2C[C@H](O)CN2C(=O)CCCCCCC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C35H43NO6/c1-26(37)11-7-4-5-10-14-34(39)36-24-31(38)23-30(36)25-42-35(27-12-8-6-9-13-27,28-15-19-32(40-2)20-16-28)29-17-21-33(41-3)22-18-29/h6,8-9,12-13,15-22,30-31,38H,4-5,7,10-11,14,23-25H2,1-3H3/t30-,31+/m1/s1
• InChIKey: ZQRILNPXBMEWGM-JSOSNVBQSA-N
• XLogP: 5.90
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.73
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]nonane-1,8-dione?

The IUPAC name of 1-[(2R,4S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]nonane-1,8-dione (CID 159837849) is 1-[(2R,4S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]nonane-1,8-dione.

What is the SMILES notation for 1-[(2R,4S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]nonane-1,8-dione?

The canonical SMILES for 1-[(2R,4S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]nonane-1,8-dione is COc1ccc(C(OC[C@H]2C[C@H](O)CN2C(=O)CCCCCCC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 1-[(2R,4S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]nonane-1,8-dione?

The InChIKey is ZQRILNPXBMEWGM-JSOSNVBQSA-N. The full InChI is InChI=1S/C35H43NO6/c1-26(37)11-7-4-5-10-14-34(39)36-24-31(38)23-30(36)25-42-35(27-12-8-6-9-13-27,28-15-19-32(40-2)20-16-28)29-17-21-33(41-3)22-18-29/h6,8-9,12-13,15-22,30-31,38H,4-5,7,10-11,14,23-25H2,1-3H3/t30-,31+/m1/s1.

What are the key properties of 1-[(2R,4S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]nonane-1,8-dione?

1-[(2R,4S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]nonane-1,8-dione has a molecular weight of 573.73 g/mol, XLogP of 5.90, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]nonane-1,8-dione is sourced from PubChem (CID 159837849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).