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

C36H35NO7S — CID 6701521

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

2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[3-[(prop-2-enoxycarbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 6701521) has the molecular formula C36H35NO7S and a molecular weight of 625.74 g/mol. Its IUPAC name is 2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[3-[(prop-2-enoxycarbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[3-[(prop-2-enoxycarbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• PubChem CID: 6701521
• Molecular Formula: C36H35NO7S
• Molecular Weight: 625.74 g/mol
• Exact Mass: 625.21
• IUPAC Name: 2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[3-[(prop-2-enoxycarbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• SMILES: C=CCOC(=O)NCc1cccc(-c2ccc([C@H]3O[C@@H](CSc4ccccc4C(=O)O)C[C@@H](c4ccc(CO)cc4)O3)cc2)c1
• InChI: InChI=1S/C36H35NO7S/c1-2-18-42-36(41)37-21-25-6-5-7-29(19-25)26-14-16-28(17-15-26)35-43-30(23-45-33-9-4-3-8-31(33)34(39)40)20-32(44-35)27-12-10-24(22-38)11-13-27/h2-17,19,30,32,35,38H,1,18,20-23H2,(H,37,41)(H,39,40)/t30-,32+,35+/m1/s1
• InChIKey: HVYJFAXJWUADLQ-GOCISWIWSA-N
• XLogP: 7.29
• TPSA: 114.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.74
LogP ≤ 5	7.29
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 2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[3-[(prop-2-enoxycarbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The IUPAC name of 2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[3-[(prop-2-enoxycarbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 6701521) is 2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[3-[(prop-2-enoxycarbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

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

The canonical SMILES for 2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[3-[(prop-2-enoxycarbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is C=CCOC(=O)NCc1cccc(-c2ccc([C@H]3O[C@@H](CSc4ccccc4C(=O)O)C[C@@H](c4ccc(CO)cc4)O3)cc2)c1.

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

The InChIKey is HVYJFAXJWUADLQ-GOCISWIWSA-N. The full InChI is InChI=1S/C36H35NO7S/c1-2-18-42-36(41)37-21-25-6-5-7-29(19-25)26-14-16-28(17-15-26)35-43-30(23-45-33-9-4-3-8-31(33)34(39)40)20-32(44-35)27-12-10-24(22-38)11-13-27/h2-17,19,30,32,35,38H,1,18,20-23H2,(H,37,41)(H,39,40)/t30-,32+,35+/m1/s1.

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

2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[3-[(prop-2-enoxycarbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 625.74 g/mol, XLogP of 7.29, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[3-[(prop-2-enoxycarbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 6701521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).