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

C33H40N2O7 — CID 3705682

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

prop-2-enyl N-[[4-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]carbamate (PubChem CID 3705682) has the molecular formula C33H40N2O7 and a molecular weight of 576.69 g/mol. Its IUPAC name is prop-2-enyl N-[[4-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: prop-2-enyl N-[[4-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]carbamate
• PubChem CID: 3705682
• Molecular Formula: C33H40N2O7
• Molecular Weight: 576.69 g/mol
• Exact Mass: 576.28
• IUPAC Name: prop-2-enyl N-[[4-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]carbamate
• SMILES: C=CCOC(=O)NCc1ccc(C2OC(CN(C)CC(O)c3cccc(O)c3)C(C)C(c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C33H40N2O7/c1-4-16-40-33(39)34-18-23-8-14-26(15-9-23)32-41-30(20-35(3)19-29(38)27-6-5-7-28(37)17-27)22(2)31(42-32)25-12-10-24(21-36)11-13-25/h4-15,17,22,29-32,36-38H,1,16,18-21H2,2-3H3,(H,34,39)
• InChIKey: GRXCFTPESDPLPU-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 120.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.69
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[[4-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]carbamate?

The IUPAC name of prop-2-enyl N-[[4-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]carbamate (CID 3705682) is prop-2-enyl N-[[4-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]carbamate.

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

The canonical SMILES for prop-2-enyl N-[[4-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]carbamate is C=CCOC(=O)NCc1ccc(C2OC(CN(C)CC(O)c3cccc(O)c3)C(C)C(c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is GRXCFTPESDPLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N2O7/c1-4-16-40-33(39)34-18-23-8-14-26(15-9-23)32-41-30(20-35(3)19-29(38)27-6-5-7-28(37)17-27)22(2)31(42-32)25-12-10-24(21-36)11-13-25/h4-15,17,22,29-32,36-38H,1,16,18-21H2,2-3H3,(H,34,39).

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

prop-2-enyl N-[[4-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]carbamate has a molecular weight of 576.69 g/mol, XLogP of 4.75, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl N-[[4-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 3705682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).