(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-hydroxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide

C27H25NO7 — CID 6670519

About (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-hydroxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide

(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-hydroxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6670519) has the molecular formula C27H25NO7 and a molecular weight of 475.50 g/mol. Its IUPAC name is (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-hydroxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-hydroxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide
• PubChem CID: 6670519
• Molecular Formula: C27H25NO7
• Molecular Weight: 475.50 g/mol
• Exact Mass: 475.16
• IUPAC Name: (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-hydroxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide
• SMILES: O=C(Nc1ccccc1O)C1=C[C@@H](c2ccc3c(c2)OCO3)C[C@@H](OCc2ccc(CO)cc2)O1
• InChI: InChI=1S/C27H25NO7/c29-14-17-5-7-18(8-6-17)15-32-26-13-20(19-9-10-23-24(11-19)34-16-33-23)12-25(35-26)27(31)28-21-3-1-2-4-22(21)30/h1-12,20,26,29-30H,13-16H2,(H,28,31)/t20-,26+/m1/s1
• InChIKey: KTGWBIXBGNNXSW-IBVKSMDESA-N
• XLogP: 4.18
• TPSA: 106.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.50
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-hydroxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide?

The IUPAC name of (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-hydroxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 6670519) is (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-hydroxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide.

What is the SMILES notation for (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-hydroxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide?

The canonical SMILES for (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-hydroxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide is O=C(Nc1ccccc1O)C1=C[C@@H](c2ccc3c(c2)OCO3)C[C@@H](OCc2ccc(CO)cc2)O1.

What is the InChIKey of (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-hydroxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide?

The InChIKey is KTGWBIXBGNNXSW-IBVKSMDESA-N. The full InChI is InChI=1S/C27H25NO7/c29-14-17-5-7-18(8-6-17)15-32-26-13-20(19-9-10-23-24(11-19)34-16-33-23)12-25(35-26)27(31)28-21-3-1-2-4-22(21)30/h1-12,20,26,29-30H,13-16H2,(H,28,31)/t20-,26+/m1/s1.

What are the key properties of (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-hydroxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide?

(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-hydroxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 475.50 g/mol, XLogP of 4.18, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-hydroxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6670519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).