prop-2-enyl N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate

C33H38N2O6 — CID 6698884

About prop-2-enyl N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate

prop-2-enyl N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate (PubChem CID 6698884) has the molecular formula C33H38N2O6 and a molecular weight of 558.68 g/mol. Its IUPAC name is prop-2-enyl N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: prop-2-enyl N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
• PubChem CID: 6698884
• Molecular Formula: C33H38N2O6
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.27
• IUPAC Name: prop-2-enyl N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
• SMILES: C=CCOC(=O)NCc1cccc(-c2ccc([C@H]3O[C@@H](CN4CCOCC4)C[C@@H](c4ccc(CO)cc4)O3)cc2)c1
• InChI: InChI=1S/C33H38N2O6/c1-2-16-39-33(37)34-21-25-4-3-5-29(19-25)26-10-12-28(13-11-26)32-40-30(22-35-14-17-38-18-15-35)20-31(41-32)27-8-6-24(23-36)7-9-27/h2-13,19,30-32,36H,1,14-18,20-23H2,(H,34,37)/t30-,31+,32+/m1/s1
• InChIKey: GEKZSFYQGOIUEK-RTOKGZNSSA-N
• XLogP: 5.14
• TPSA: 89.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate?

The IUPAC name of prop-2-enyl N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate (CID 6698884) is prop-2-enyl N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate.

What is the SMILES notation for prop-2-enyl N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate?

The canonical SMILES for prop-2-enyl N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate is C=CCOC(=O)NCc1cccc(-c2ccc([C@H]3O[C@@H](CN4CCOCC4)C[C@@H](c4ccc(CO)cc4)O3)cc2)c1.

What is the InChIKey of prop-2-enyl N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate?

The InChIKey is GEKZSFYQGOIUEK-RTOKGZNSSA-N. The full InChI is InChI=1S/C33H38N2O6/c1-2-16-39-33(37)34-21-25-4-3-5-29(19-25)26-10-12-28(13-11-26)32-40-30(22-35-14-17-38-18-15-35)20-31(41-32)27-8-6-24(23-36)7-9-27/h2-13,19,30-32,36H,1,14-18,20-23H2,(H,34,37)/t30-,31+,32+/m1/s1.

What are the key properties of prop-2-enyl N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate?

prop-2-enyl N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate has a molecular weight of 558.68 g/mol, XLogP of 5.14, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 6698884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).