prop-2-enyl N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate

C36H37NO6S — CID 3606426

About prop-2-enyl N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate

prop-2-enyl N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate (PubChem CID 3606426) has the molecular formula C36H37NO6S and a molecular weight of 611.76 g/mol. Its IUPAC name is prop-2-enyl N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: prop-2-enyl N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
• PubChem CID: 3606426
• Molecular Formula: C36H37NO6S
• Molecular Weight: 611.76 g/mol
• Exact Mass: 611.23
• IUPAC Name: prop-2-enyl N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
• SMILES: C=CCOC(=O)NCc1ccccc1-c1ccc(C2OC(CSc3ccccc3OC)CC(c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C36H37NO6S/c1-3-20-41-36(39)37-22-29-8-4-5-9-31(29)26-16-18-28(19-17-26)35-42-30(24-44-34-11-7-6-10-32(34)40-2)21-33(43-35)27-14-12-25(23-38)13-15-27/h3-19,30,33,35,38H,1,20-24H2,2H3,(H,37,39)
• InChIKey: OPXXEWUICOTFNC-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 86.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.76
LogP ≤ 5	7.60
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-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate?

The IUPAC name of prop-2-enyl N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate (CID 3606426) is prop-2-enyl N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate.

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

The canonical SMILES for prop-2-enyl N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate is C=CCOC(=O)NCc1ccccc1-c1ccc(C2OC(CSc3ccccc3OC)CC(c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is OPXXEWUICOTFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37NO6S/c1-3-20-41-36(39)37-22-29-8-4-5-9-31(29)26-16-18-28(19-17-26)35-42-30(24-44-34-11-7-6-10-32(34)40-2)21-33(43-35)27-14-12-25(23-38)13-15-27/h3-19,30,33,35,38H,1,20-24H2,2H3,(H,37,39).

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

prop-2-enyl N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate has a molecular weight of 611.76 g/mol, XLogP of 7.60, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 3606426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).