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

C35H35NO5S — CID 6699368

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

prop-2-enyl N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate (PubChem CID 6699368) has the molecular formula C35H35NO5S and a molecular weight of 581.73 g/mol. Its IUPAC name is prop-2-enyl N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: prop-2-enyl N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
• PubChem CID: 6699368
• Molecular Formula: C35H35NO5S
• Molecular Weight: 581.73 g/mol
• Exact Mass: 581.22
• IUPAC Name: prop-2-enyl N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
• SMILES: C=CCOC(=O)NCc1cccc(-c2cccc([C@H]3O[C@@H](CSc4ccccc4)C[C@@H](c4ccc(CO)cc4)O3)c2)c1
• InChI: InChI=1S/C35H35NO5S/c1-2-18-39-35(38)36-22-26-8-6-9-28(19-26)29-10-7-11-30(20-29)34-40-31(24-42-32-12-4-3-5-13-32)21-33(41-34)27-16-14-25(23-37)15-17-27/h2-17,19-20,31,33-34,37H,1,18,21-24H2,(H,36,38)/t31-,33+,34+/m1/s1
• InChIKey: CNHAUZIPUZBBQR-BJJUCXOISA-N
• XLogP: 7.60
• TPSA: 77.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.73
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate?

The IUPAC name of prop-2-enyl N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate (CID 6699368) is prop-2-enyl N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate.

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

The canonical SMILES for prop-2-enyl N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate is C=CCOC(=O)NCc1cccc(-c2cccc([C@H]3O[C@@H](CSc4ccccc4)C[C@@H](c4ccc(CO)cc4)O3)c2)c1.

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

The InChIKey is CNHAUZIPUZBBQR-BJJUCXOISA-N. The full InChI is InChI=1S/C35H35NO5S/c1-2-18-39-35(38)36-22-26-8-6-9-28(19-26)29-10-7-11-30(20-29)34-40-31(24-42-32-12-4-3-5-13-32)21-33(41-34)27-16-14-25(23-37)15-17-27/h2-17,19-20,31,33-34,37H,1,18,21-24H2,(H,36,38)/t31-,33+,34+/m1/s1.

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

prop-2-enyl N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate has a molecular weight of 581.73 g/mol, XLogP of 7.60, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 6699368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).