(2R,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide

C17H21NO6 — CID 23789428

IUPAC(2R,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESNC(=O)C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCCCCO)O1
InChIInChI=1S/C17H21NO6/c18-17(20)15-8-12(9-16(24-15)21-6-2-1-5-19)11-3-4-13-14(7-11)23-10-22-13/h3-4,7-8,12,16,19H,1-2,5-6,9-10H2,(H2,18,20)/t12-,16+/m0/s1
InChIKeyJODHVFZZAXIHKU-BLLLJJGKSA-N
MW335.36 g/mol
LogP1.40
Rot. Bonds7

About (2R,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide

(2R,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 23789428) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is (2R,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2R,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID23789428
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Name(2R,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESNC(=O)C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCCCCO)O1
InChIInChI=1S/C17H21NO6/c18-17(20)15-8-12(9-16(24-15)21-6-2-1-5-19)11-3-4-13-14(7-11)23-10-22-13/h3-4,7-8,12,16,19H,1-2,5-6,9-10H2,(H2,18,20)/t12-,16+/m0/s1
InChIKeyJODHVFZZAXIHKU-BLLLJJGKSA-N
XLogP1.40
TPSA100.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2R,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide (CID 23789428) is (2R,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2R,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2R,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide is NC(=O)C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCCCCO)O1.
What is the InChIKey of (2R,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is JODHVFZZAXIHKU-BLLLJJGKSA-N. The full InChI is InChI=1S/C17H21NO6/c18-17(20)15-8-12(9-16(24-15)21-6-2-1-5-19)11-3-4-13-14(7-11)23-10-22-13/h3-4,7-8,12,16,19H,1-2,5-6,9-10H2,(H2,18,20)/t12-,16+/m0/s1.
What are the key properties of (2R,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide?
(2R,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 335.36 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 23789428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).