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

C29H31NO5S — CID 6688071

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

prop-2-enyl N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate (PubChem CID 6688071) has the molecular formula C29H31NO5S and a molecular weight of 505.64 g/mol. Its IUPAC name is prop-2-enyl N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: prop-2-enyl N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate
• PubChem CID: 6688071
• Molecular Formula: C29H31NO5S
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.19
• IUPAC Name: prop-2-enyl N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate
• SMILES: C=CCOC(=O)Nc1cccc([C@@H]2OC(c3ccc(CO)cc3)[C@H](C)[C@H](CSc3ccccc3)O2)c1
• InChI: InChI=1S/C29H31NO5S/c1-3-16-33-29(32)30-24-9-7-8-23(17-24)28-34-26(19-36-25-10-5-4-6-11-25)20(2)27(35-28)22-14-12-21(18-31)13-15-22/h3-15,17,20,26-28,31H,1,16,18-19H2,2H3,(H,30,32)/t20-,26+,27?,28+/m1/s1
• InChIKey: PXWWOUODCVPRFR-YXGNDLDSSA-N
• XLogP: 6.50
• TPSA: 77.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	6.50
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-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate?

The IUPAC name of prop-2-enyl N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate (CID 6688071) is prop-2-enyl N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate.

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

The canonical SMILES for prop-2-enyl N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate is C=CCOC(=O)Nc1cccc([C@@H]2OC(c3ccc(CO)cc3)[C@H](C)[C@H](CSc3ccccc3)O2)c1.

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

The InChIKey is PXWWOUODCVPRFR-YXGNDLDSSA-N. The full InChI is InChI=1S/C29H31NO5S/c1-3-16-33-29(32)30-24-9-7-8-23(17-24)28-34-26(19-36-25-10-5-4-6-11-25)20(2)27(35-28)22-14-12-21(18-31)13-15-22/h3-15,17,20,26-28,31H,1,16,18-19H2,2H3,(H,30,32)/t20-,26+,27?,28+/m1/s1.

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

prop-2-enyl N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate has a molecular weight of 505.64 g/mol, XLogP of 6.50, 9 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-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate is sourced from PubChem (CID 6688071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).