[6-(1,3-benzodioxol-5-yl)-3-(3,5-dichlorophenoxy)-3,6-dihydro-2H-pyran-2-yl]methanol

C19H16Cl2O5 — CID 16759141

IUPAC[6-(1,3-benzodioxol-5-yl)-3-(3,5-dichlorophenoxy)-3,6-dihydro-2H-pyran-2-yl]methanol
SMILESOCC1OC(c2ccc3c(c2)OCO3)C=CC1Oc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H16Cl2O5/c20-12-6-13(21)8-14(7-12)25-17-4-3-15(26-19(17)9-22)11-1-2-16-18(5-11)24-10-23-16/h1-8,15,17,19,22H,9-10H2
InChIKeyJONOAXKZHQFNEU-UHFFFAOYSA-N
MW395.24 g/mol
LogP4.16
Rot. Bonds4

About [6-(1,3-benzodioxol-5-yl)-3-(3,5-dichlorophenoxy)-3,6-dihydro-2H-pyran-2-yl]methanol

[6-(1,3-benzodioxol-5-yl)-3-(3,5-dichlorophenoxy)-3,6-dihydro-2H-pyran-2-yl]methanol (PubChem CID 16759141) has the molecular formula C19H16Cl2O5 and a molecular weight of 395.24 g/mol. Its IUPAC name is [6-(1,3-benzodioxol-5-yl)-3-(3,5-dichlorophenoxy)-3,6-dihydro-2H-pyran-2-yl]methanol.

Molecular Properties

Compound Name[6-(1,3-benzodioxol-5-yl)-3-(3,5-dichlorophenoxy)-3,6-dihydro-2H-pyran-2-yl]methanol
PubChem CID16759141
Molecular FormulaC19H16Cl2O5
Molecular Weight395.24 g/mol
Exact Mass394.04
IUPAC Name[6-(1,3-benzodioxol-5-yl)-3-(3,5-dichlorophenoxy)-3,6-dihydro-2H-pyran-2-yl]methanol
SMILESOCC1OC(c2ccc3c(c2)OCO3)C=CC1Oc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H16Cl2O5/c20-12-6-13(21)8-14(7-12)25-17-4-3-15(26-19(17)9-22)11-1-2-16-18(5-11)24-10-23-16/h1-8,15,17,19,22H,9-10H2
InChIKeyJONOAXKZHQFNEU-UHFFFAOYSA-N
XLogP4.16
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.24
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-(1,3-benzodioxol-5-yl)-3-(3,5-dichlorophenoxy)-3,6-dihydro-2H-pyran-2-yl]methanol?
The IUPAC name of [6-(1,3-benzodioxol-5-yl)-3-(3,5-dichlorophenoxy)-3,6-dihydro-2H-pyran-2-yl]methanol (CID 16759141) is [6-(1,3-benzodioxol-5-yl)-3-(3,5-dichlorophenoxy)-3,6-dihydro-2H-pyran-2-yl]methanol.
What is the SMILES notation for [6-(1,3-benzodioxol-5-yl)-3-(3,5-dichlorophenoxy)-3,6-dihydro-2H-pyran-2-yl]methanol?
The canonical SMILES for [6-(1,3-benzodioxol-5-yl)-3-(3,5-dichlorophenoxy)-3,6-dihydro-2H-pyran-2-yl]methanol is OCC1OC(c2ccc3c(c2)OCO3)C=CC1Oc1cc(Cl)cc(Cl)c1.
What is the InChIKey of [6-(1,3-benzodioxol-5-yl)-3-(3,5-dichlorophenoxy)-3,6-dihydro-2H-pyran-2-yl]methanol?
The InChIKey is JONOAXKZHQFNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2O5/c20-12-6-13(21)8-14(7-12)25-17-4-3-15(26-19(17)9-22)11-1-2-16-18(5-11)24-10-23-16/h1-8,15,17,19,22H,9-10H2.
What are the key properties of [6-(1,3-benzodioxol-5-yl)-3-(3,5-dichlorophenoxy)-3,6-dihydro-2H-pyran-2-yl]methanol?
[6-(1,3-benzodioxol-5-yl)-3-(3,5-dichlorophenoxy)-3,6-dihydro-2H-pyran-2-yl]methanol has a molecular weight of 395.24 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1,3-benzodioxol-5-yl)-3-(3,5-dichlorophenoxy)-3,6-dihydro-2H-pyran-2-yl]methanol is sourced from PubChem (CID 16759141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).