prop-2-enyl N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate

C33H40N2O6 — CID 6690829

About prop-2-enyl N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate

prop-2-enyl N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate (PubChem CID 6690829) has the molecular formula C33H40N2O6 and a molecular weight of 560.69 g/mol. Its IUPAC name is prop-2-enyl N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: prop-2-enyl N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate
• PubChem CID: 6690829
• Molecular Formula: C33H40N2O6
• Molecular Weight: 560.69 g/mol
• Exact Mass: 560.29
• IUPAC Name: prop-2-enyl N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate
• SMILES: C=CCOC(=O)Nc1cccc([C@@H]2OC(c3ccc(CO)cc3)[C@H](C)[C@H](CN(C)[C@H](C)[C@@H](O)c3ccccc3)O2)c1
• InChI: InChI=1S/C33H40N2O6/c1-5-18-39-33(38)34-28-13-9-12-27(19-28)32-40-29(20-35(4)23(3)30(37)25-10-7-6-8-11-25)22(2)31(41-32)26-16-14-24(21-36)15-17-26/h5-17,19,22-23,29-32,36-37H,1,18,20-21H2,2-4H3,(H,34,38)/t22-,23-,29+,30-,31?,32+/m1/s1
• InChIKey: CWSINRYWNHVSQS-IUMNTSICSA-N
• XLogP: 5.76
• TPSA: 100.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.69
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
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-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate?

The IUPAC name of prop-2-enyl N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate (CID 6690829) is prop-2-enyl N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate.

What is the SMILES notation for prop-2-enyl N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate?

The canonical SMILES for prop-2-enyl N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate is C=CCOC(=O)Nc1cccc([C@@H]2OC(c3ccc(CO)cc3)[C@H](C)[C@H](CN(C)[C@H](C)[C@@H](O)c3ccccc3)O2)c1.

What is the InChIKey of prop-2-enyl N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate?

The InChIKey is CWSINRYWNHVSQS-IUMNTSICSA-N. The full InChI is InChI=1S/C33H40N2O6/c1-5-18-39-33(38)34-28-13-9-12-27(19-28)32-40-29(20-35(4)23(3)30(37)25-10-7-6-8-11-25)22(2)31(41-32)26-16-14-24(21-36)15-17-26/h5-17,19,22-23,29-32,36-37H,1,18,20-21H2,2-4H3,(H,34,38)/t22-,23-,29+,30-,31?,32+/m1/s1.

What are the key properties of prop-2-enyl N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate?

prop-2-enyl N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate has a molecular weight of 560.69 g/mol, XLogP of 5.76, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate is sourced from PubChem (CID 6690829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).