2-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-4-methoxy-2,3-dihydropyran-6-one

C15H16O6 — CID 131836633

IUPAC2-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-4-methoxy-2,3-dihydropyran-6-one
SMILESCOC1=CC(=O)OC(CC(O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C15H16O6/c1-18-10-5-11(21-15(17)7-10)6-12(16)9-2-3-13-14(4-9)20-8-19-13/h2-4,7,11-12,16H,5-6,8H2,1H3
InChIKeyPBDMLDUYCREDBG-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.68
Rot. Bonds4

About 2-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-4-methoxy-2,3-dihydropyran-6-one

2-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-4-methoxy-2,3-dihydropyran-6-one (PubChem CID 131836633) has the molecular formula C15H16O6 and a molecular weight of 292.29 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-4-methoxy-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-4-methoxy-2,3-dihydropyran-6-one
PubChem CID131836633
Molecular FormulaC15H16O6
Molecular Weight292.29 g/mol
Exact Mass292.09
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-4-methoxy-2,3-dihydropyran-6-one
SMILESCOC1=CC(=O)OC(CC(O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C15H16O6/c1-18-10-5-11(21-15(17)7-10)6-12(16)9-2-3-13-14(4-9)20-8-19-13/h2-4,7,11-12,16H,5-6,8H2,1H3
InChIKeyPBDMLDUYCREDBG-UHFFFAOYSA-N
XLogP1.68
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-4-methoxy-2,3-dihydropyran-6-one?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-4-methoxy-2,3-dihydropyran-6-one (CID 131836633) is 2-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-4-methoxy-2,3-dihydropyran-6-one.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-4-methoxy-2,3-dihydropyran-6-one?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-4-methoxy-2,3-dihydropyran-6-one is COC1=CC(=O)OC(CC(O)c2ccc3c(c2)OCO3)C1.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-4-methoxy-2,3-dihydropyran-6-one?
The InChIKey is PBDMLDUYCREDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O6/c1-18-10-5-11(21-15(17)7-10)6-12(16)9-2-3-13-14(4-9)20-8-19-13/h2-4,7,11-12,16H,5-6,8H2,1H3.
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-4-methoxy-2,3-dihydropyran-6-one?
2-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-4-methoxy-2,3-dihydropyran-6-one has a molecular weight of 292.29 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-4-methoxy-2,3-dihydropyran-6-one is sourced from PubChem (CID 131836633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).