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

C15H16O6 — CID 131836631

IUPAC2-[2-(1,3-benzodioxol-5-yl)-1-hydroxyethyl]-4-methoxy-2,3-dihydropyran-6-one
SMILESCOC1=CC(=O)OC(C(O)Cc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C15H16O6/c1-18-10-6-13(21-15(17)7-10)11(16)4-9-2-3-12-14(5-9)20-8-19-12/h2-3,5,7,11,13,16H,4,6,8H2,1H3
InChIKeyYKHMXOMKQASUTJ-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.16
Rot. Bonds4

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

2-[2-(1,3-benzodioxol-5-yl)-1-hydroxyethyl]-4-methoxy-2,3-dihydropyran-6-one (PubChem CID 131836631) 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)-1-hydroxyethyl]-4-methoxy-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)-1-hydroxyethyl]-4-methoxy-2,3-dihydropyran-6-one
PubChem CID131836631
Molecular FormulaC15H16O6
Molecular Weight292.29 g/mol
Exact Mass292.09
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)-1-hydroxyethyl]-4-methoxy-2,3-dihydropyran-6-one
SMILESCOC1=CC(=O)OC(C(O)Cc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C15H16O6/c1-18-10-6-13(21-15(17)7-10)11(16)4-9-2-3-12-14(5-9)20-8-19-12/h2-3,5,7,11,13,16H,4,6,8H2,1H3
InChIKeyYKHMXOMKQASUTJ-UHFFFAOYSA-N
XLogP1.16
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 ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-4-methoxy-2,3-dihydropyran-6-one
CID 131836633
2-[2-(6-hydroxy-1,3-benzodioxol-5-yl)ethyl]-4-methoxy-2,3-dihydropyran-6-one
CID 131836632
3-(1,3-benzodioxol-5-yl)-2-(2,4-dimethoxyphenyl)propanoic acid
CID 82140683
1-(1,3-benzodioxol-5-yl)-3-propan-2-yloxypropan-2-ol
CID 12997542
(2R)-3-(1,3-benzodioxol-5-yl)propane-1,2-diol
CID 10932365
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
5-[(2R,3S)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol
CID 102322865
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 16720165
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
methyl (2S)-3-(1,3-benzodioxol-5-yl)-2-(methoxycarbonylamino)propanoate
CID 166107082
methyl 2-acetamido-3-(1,3-benzodioxol-5-yl)propanoate
CID 10879983
(3S)-3-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-4-oxobutanoic acid
CID 14215599

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-1-hydroxyethyl]-4-methoxy-2,3-dihydropyran-6-one?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-1-hydroxyethyl]-4-methoxy-2,3-dihydropyran-6-one (CID 131836631) is 2-[2-(1,3-benzodioxol-5-yl)-1-hydroxyethyl]-4-methoxy-2,3-dihydropyran-6-one.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)-1-hydroxyethyl]-4-methoxy-2,3-dihydropyran-6-one?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)-1-hydroxyethyl]-4-methoxy-2,3-dihydropyran-6-one is COC1=CC(=O)OC(C(O)Cc2ccc3c(c2)OCO3)C1.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)-1-hydroxyethyl]-4-methoxy-2,3-dihydropyran-6-one?
The InChIKey is YKHMXOMKQASUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O6/c1-18-10-6-13(21-15(17)7-10)11(16)4-9-2-3-12-14(5-9)20-8-19-12/h2-3,5,7,11,13,16H,4,6,8H2,1H3.
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)-1-hydroxyethyl]-4-methoxy-2,3-dihydropyran-6-one?
2-[2-(1,3-benzodioxol-5-yl)-1-hydroxyethyl]-4-methoxy-2,3-dihydropyran-6-one has a molecular weight of 292.29 g/mol, XLogP of 1.16, 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)-1-hydroxyethyl]-4-methoxy-2,3-dihydropyran-6-one is sourced from PubChem (CID 131836631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).