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

C34H40N2O6 — CID 6687772

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

prop-2-enyl N-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate (PubChem CID 6687772) has the molecular formula C34H40N2O6 and a molecular weight of 572.70 g/mol. Its IUPAC name is prop-2-enyl N-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: prop-2-enyl N-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
• PubChem CID: 6687772
• Molecular Formula: C34H40N2O6
• Molecular Weight: 572.70 g/mol
• Exact Mass: 572.29
• IUPAC Name: prop-2-enyl N-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
• SMILES: C=CCOC(=O)NCc1cccc(-c2ccc([C@@H]3OC(c4ccc(CO)cc4)[C@H](C)[C@H](CN4CC[C@H](O)C4)O3)cc2)c1
• InChI: InChI=1S/C34H40N2O6/c1-3-17-40-34(39)35-19-25-5-4-6-29(18-25)26-11-13-28(14-12-26)33-41-31(21-36-16-15-30(38)20-36)23(2)32(42-33)27-9-7-24(22-37)8-10-27/h3-14,18,23,30-33,37-38H,1,15-17,19-22H2,2H3,(H,35,39)/t23-,30+,31+,32?,33+/m1/s1
• InChIKey: RDYKSEDBJLGSLK-JZPYMTLRSA-N
• XLogP: 5.12
• TPSA: 100.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.70
LogP ≤ 5	5.12
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-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate?

The IUPAC name of prop-2-enyl N-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate (CID 6687772) is prop-2-enyl N-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate.

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

The canonical SMILES for prop-2-enyl N-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate is C=CCOC(=O)NCc1cccc(-c2ccc([C@@H]3OC(c4ccc(CO)cc4)[C@H](C)[C@H](CN4CC[C@H](O)C4)O3)cc2)c1.

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

The InChIKey is RDYKSEDBJLGSLK-JZPYMTLRSA-N. The full InChI is InChI=1S/C34H40N2O6/c1-3-17-40-34(39)35-19-25-5-4-6-29(18-25)26-11-13-28(14-12-26)33-41-31(21-36-16-15-30(38)20-36)23(2)32(42-33)27-9-7-24(22-37)8-10-27/h3-14,18,23,30-33,37-38H,1,15-17,19-22H2,2H3,(H,35,39)/t23-,30+,31+,32?,33+/m1/s1.

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

prop-2-enyl N-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate has a molecular weight of 572.70 g/mol, XLogP of 5.12, 10 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-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 6687772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).