4-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-(prop-2-enoxycarbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

C29H29NO7S — CID 6706794

About 4-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-(prop-2-enoxycarbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

4-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-(prop-2-enoxycarbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 6706794) has the molecular formula C29H29NO7S and a molecular weight of 535.62 g/mol. Its IUPAC name is 4-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-(prop-2-enoxycarbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-(prop-2-enoxycarbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• PubChem CID: 6706794
• Molecular Formula: C29H29NO7S
• Molecular Weight: 535.62 g/mol
• Exact Mass: 535.17
• IUPAC Name: 4-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-(prop-2-enoxycarbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• SMILES: C=CCOC(=O)Nc1ccc([C@@H]2O[C@H](CSc3ccc(C(=O)O)cc3)C[C@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C29H29NO7S/c1-2-15-35-29(34)30-23-11-7-22(8-12-23)28-36-24(18-38-25-13-9-21(10-14-25)27(32)33)16-26(37-28)20-5-3-19(17-31)4-6-20/h2-14,24,26,28,31H,1,15-18H2,(H,30,34)(H,32,33)/t24-,26+,28+/m0/s1
• InChIKey: BBYKHKDKWNYGPM-DKRHUIDYSA-N
• XLogP: 5.95
• TPSA: 114.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.62
LogP ≤ 5	5.95
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 4-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-(prop-2-enoxycarbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The IUPAC name of 4-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-(prop-2-enoxycarbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 6706794) is 4-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-(prop-2-enoxycarbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

What is the SMILES notation for 4-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-(prop-2-enoxycarbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The canonical SMILES for 4-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-(prop-2-enoxycarbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is C=CCOC(=O)Nc1ccc([C@@H]2O[C@H](CSc3ccc(C(=O)O)cc3)C[C@H](c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of 4-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-(prop-2-enoxycarbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The InChIKey is BBYKHKDKWNYGPM-DKRHUIDYSA-N. The full InChI is InChI=1S/C29H29NO7S/c1-2-15-35-29(34)30-23-11-7-22(8-12-23)28-36-24(18-38-25-13-9-21(10-14-25)27(32)33)16-26(37-28)20-5-3-19(17-31)4-6-20/h2-14,24,26,28,31H,1,15-18H2,(H,30,34)(H,32,33)/t24-,26+,28+/m0/s1.

What are the key properties of 4-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-(prop-2-enoxycarbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

4-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-(prop-2-enoxycarbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 535.62 g/mol, XLogP of 5.95, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-(prop-2-enoxycarbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 6706794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).