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

C17H20O7 — CID 4127964

IUPAC4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESO=C(O)C1=CC(c2ccc3c(c2)OCO3)CC(OCCCCO)O1
InChIInChI=1S/C17H20O7/c18-5-1-2-6-21-16-9-12(8-15(24-16)17(19)20)11-3-4-13-14(7-11)23-10-22-13/h3-4,7-8,12,16,18H,1-2,5-6,9-10H2,(H,19,20)
InChIKeyGXKIHCANXYMZKT-UHFFFAOYSA-N
MW336.34 g/mol
LogP2.00
Rot. Bonds7

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

4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 4127964) has the molecular formula C17H20O7 and a molecular weight of 336.34 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID4127964
Molecular FormulaC17H20O7
Molecular Weight336.34 g/mol
Exact Mass336.12
IUPAC Name4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESO=C(O)C1=CC(c2ccc3c(c2)OCO3)CC(OCCCCO)O1
InChIInChI=1S/C17H20O7/c18-5-1-2-6-21-16-9-12(8-15(24-16)17(19)20)11-3-4-13-14(7-11)23-10-22-13/h3-4,7-8,12,16,18H,1-2,5-6,9-10H2,(H,19,20)
InChIKeyGXKIHCANXYMZKT-UHFFFAOYSA-N
XLogP2.00
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.00
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 4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 4127964) is 4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid is O=C(O)C1=CC(c2ccc3c(c2)OCO3)CC(OCCCCO)O1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is GXKIHCANXYMZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O7/c18-5-1-2-6-21-16-9-12(8-15(24-16)17(19)20)11-3-4-13-14(7-11)23-10-22-13/h3-4,7-8,12,16,18H,1-2,5-6,9-10H2,(H,19,20).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid?
4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 336.34 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 4127964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).