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

C38H42N2O7 — CID 6702951

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

prop-2-enyl N-[[3-[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate (PubChem CID 6702951) has the molecular formula C38H42N2O7 and a molecular weight of 638.76 g/mol. Its IUPAC name is prop-2-enyl N-[[3-[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: prop-2-enyl N-[[3-[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
• PubChem CID: 6702951
• Molecular Formula: C38H42N2O7
• Molecular Weight: 638.76 g/mol
• Exact Mass: 638.30
• IUPAC Name: prop-2-enyl N-[[3-[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
• SMILES: C=CCOC(=O)NCc1cccc(-c2ccc([C@H]3O[C@@H](CN(C)C[C@@H](O)c4cccc(O)c4)C[C@@H](c4ccc(CO)cc4)O3)cc2)c1
• InChI: InChI=1S/C38H42N2O7/c1-3-18-45-38(44)39-22-27-6-4-7-31(19-27)28-14-16-30(17-15-28)37-46-34(21-36(47-37)29-12-10-26(25-41)11-13-29)23-40(2)24-35(43)32-8-5-9-33(42)20-32/h3-17,19-20,34-37,41-43H,1,18,21-25H2,2H3,(H,39,44)/t34-,35-,36+,37+/m1/s1
• InChIKey: UNZRCTBABIMUKZ-MDOFDWFASA-N
• XLogP: 6.17
• TPSA: 120.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.76
LogP ≤ 5	6.17
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-[[3-[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate?

The IUPAC name of prop-2-enyl N-[[3-[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate (CID 6702951) is prop-2-enyl N-[[3-[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate.

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

The canonical SMILES for prop-2-enyl N-[[3-[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate is C=CCOC(=O)NCc1cccc(-c2ccc([C@H]3O[C@@H](CN(C)C[C@@H](O)c4cccc(O)c4)C[C@@H](c4ccc(CO)cc4)O3)cc2)c1.

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

The InChIKey is UNZRCTBABIMUKZ-MDOFDWFASA-N. The full InChI is InChI=1S/C38H42N2O7/c1-3-18-45-38(44)39-22-27-6-4-7-31(19-27)28-14-16-30(17-15-28)37-46-34(21-36(47-37)29-12-10-26(25-41)11-13-29)23-40(2)24-35(43)32-8-5-9-33(42)20-32/h3-17,19-20,34-37,41-43H,1,18,21-25H2,2H3,(H,39,44)/t34-,35-,36+,37+/m1/s1.

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

prop-2-enyl N-[[3-[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate has a molecular weight of 638.76 g/mol, XLogP of 6.17, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl N-[[3-[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 6702951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).