ethyl (3S,4R,5R)-4-(dibenzylamino)-3-hydroxy-5-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(methoxymethoxy)pentanoate

C29H41NO8 — CID 10256499

About ethyl (3S,4R,5R)-4-(dibenzylamino)-3-hydroxy-5-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(methoxymethoxy)pentanoate

ethyl (3S,4R,5R)-4-(dibenzylamino)-3-hydroxy-5-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(methoxymethoxy)pentanoate (PubChem CID 10256499) has the molecular formula C29H41NO8 and a molecular weight of 531.65 g/mol. Its IUPAC name is ethyl (3S,4R,5R)-4-(dibenzylamino)-3-hydroxy-5-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(methoxymethoxy)pentanoate.

Molecular Properties

• Compound Name: ethyl (3S,4R,5R)-4-(dibenzylamino)-3-hydroxy-5-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(methoxymethoxy)pentanoate
• PubChem CID: 10256499
• Molecular Formula: C29H41NO8
• Molecular Weight: 531.65 g/mol
• Exact Mass: 531.28
• IUPAC Name: ethyl (3S,4R,5R)-4-(dibenzylamino)-3-hydroxy-5-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(methoxymethoxy)pentanoate
• SMILES: CCOC(=O)C[C@H](O)[C@H]([C@@H](OCOC)[C@@H]1OC(C)(C)O[C@H]1CO)N(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C29H41NO8/c1-5-35-25(33)16-23(32)26(28(36-20-34-4)27-24(19-31)37-29(2,3)38-27)30(17-21-12-8-6-9-13-21)18-22-14-10-7-11-15-22/h6-15,23-24,26-28,31-32H,5,16-20H2,1-4H3/t23-,24-,26+,27+,28+/m0/s1
• InChIKey: WYYMYTSWRCNFBW-VUSPDJBOSA-N
• XLogP: 2.87
• TPSA: 106.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.65
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R,5R)-4-(dibenzylamino)-3-hydroxy-5-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(methoxymethoxy)pentanoate?

The IUPAC name of ethyl (3S,4R,5R)-4-(dibenzylamino)-3-hydroxy-5-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(methoxymethoxy)pentanoate (CID 10256499) is ethyl (3S,4R,5R)-4-(dibenzylamino)-3-hydroxy-5-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(methoxymethoxy)pentanoate.

What is the SMILES notation for ethyl (3S,4R,5R)-4-(dibenzylamino)-3-hydroxy-5-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(methoxymethoxy)pentanoate?

The canonical SMILES for ethyl (3S,4R,5R)-4-(dibenzylamino)-3-hydroxy-5-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(methoxymethoxy)pentanoate is CCOC(=O)C[C@H](O)[C@H]([C@@H](OCOC)[C@@H]1OC(C)(C)O[C@H]1CO)N(Cc1ccccc1)Cc1ccccc1.

What is the InChIKey of ethyl (3S,4R,5R)-4-(dibenzylamino)-3-hydroxy-5-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(methoxymethoxy)pentanoate?

The InChIKey is WYYMYTSWRCNFBW-VUSPDJBOSA-N. The full InChI is InChI=1S/C29H41NO8/c1-5-35-25(33)16-23(32)26(28(36-20-34-4)27-24(19-31)37-29(2,3)38-27)30(17-21-12-8-6-9-13-21)18-22-14-10-7-11-15-22/h6-15,23-24,26-28,31-32H,5,16-20H2,1-4H3/t23-,24-,26+,27+,28+/m0/s1.

What are the key properties of ethyl (3S,4R,5R)-4-(dibenzylamino)-3-hydroxy-5-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(methoxymethoxy)pentanoate?

ethyl (3S,4R,5R)-4-(dibenzylamino)-3-hydroxy-5-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(methoxymethoxy)pentanoate has a molecular weight of 531.65 g/mol, XLogP of 2.87, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S,4R,5R)-4-(dibenzylamino)-3-hydroxy-5-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(methoxymethoxy)pentanoate is sourced from PubChem (CID 10256499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).