[6-(1,3-benzodioxol-5-yl)-6-methyl-5-oxo-2H-pyran-2-yl] ethyl carbonate

C16H16O7 — CID 14148544

IUPAC[6-(1,3-benzodioxol-5-yl)-6-methyl-5-oxo-2H-pyran-2-yl] ethyl carbonate
SMILESCCOC(=O)OC1C=CC(=O)C(C)(c2ccc3c(c2)OCO3)O1
InChIInChI=1S/C16H16O7/c1-3-19-15(18)22-14-7-6-13(17)16(2,23-14)10-4-5-11-12(8-10)21-9-20-11/h4-8,14H,3,9H2,1-2H3
InChIKeyYPWVJTDZZOEDQN-UHFFFAOYSA-N
MW320.30 g/mol
LogP2.29
Rot. Bonds3

About [6-(1,3-benzodioxol-5-yl)-6-methyl-5-oxo-2H-pyran-2-yl] ethyl carbonate

[6-(1,3-benzodioxol-5-yl)-6-methyl-5-oxo-2H-pyran-2-yl] ethyl carbonate (PubChem CID 14148544) has the molecular formula C16H16O7 and a molecular weight of 320.30 g/mol. Its IUPAC name is [6-(1,3-benzodioxol-5-yl)-6-methyl-5-oxo-2H-pyran-2-yl] ethyl carbonate.

Molecular Properties

Compound Name[6-(1,3-benzodioxol-5-yl)-6-methyl-5-oxo-2H-pyran-2-yl] ethyl carbonate
PubChem CID14148544
Molecular FormulaC16H16O7
Molecular Weight320.30 g/mol
Exact Mass320.09
IUPAC Name[6-(1,3-benzodioxol-5-yl)-6-methyl-5-oxo-2H-pyran-2-yl] ethyl carbonate
SMILESCCOC(=O)OC1C=CC(=O)C(C)(c2ccc3c(c2)OCO3)O1
InChIInChI=1S/C16H16O7/c1-3-19-15(18)22-14-7-6-13(17)16(2,23-14)10-4-5-11-12(8-10)21-9-20-11/h4-8,14H,3,9H2,1-2H3
InChIKeyYPWVJTDZZOEDQN-UHFFFAOYSA-N
XLogP2.29
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7692011
ethyl 4-acetyl-2-(1,3-benzodioxol-5-yl)-6-formyl-2-methylpyran-3-carboxylate
CID 177393906
diethyl (1S,2S,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 51394789
2-amino-5-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-one
CID 113404138
ethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4522614
ethyl 2-(1,3-benzodioxol-5-ylmethylamino)butanoate
CID 64668381
ethyl 4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]benzoate
CID 113198969
ethyl 2-(1,3-benzodioxol-5-yl)cyclohex-3-ene-1-carboxylate
CID 71443761
ethyl (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 702568
ethyl (2S,3S)-2-(1,3-benzodioxol-5-yl)-4-methylideneoxolane-3-carboxylate
CID 11460067
1-(1,3-benzodioxol-5-yl)-N-ethyl-N-(3-methylphenyl)cyclopropane-1-carboxamide
CID 113198989
ethyl (2R,3R)-2-(1,3-benzodioxol-5-yl)-4-methylideneoxolane-3-carboxylate
CID 101351147

Frequently Asked Questions

What is the IUPAC name of [6-(1,3-benzodioxol-5-yl)-6-methyl-5-oxo-2H-pyran-2-yl] ethyl carbonate?
The IUPAC name of [6-(1,3-benzodioxol-5-yl)-6-methyl-5-oxo-2H-pyran-2-yl] ethyl carbonate (CID 14148544) is [6-(1,3-benzodioxol-5-yl)-6-methyl-5-oxo-2H-pyran-2-yl] ethyl carbonate.
What is the SMILES notation for [6-(1,3-benzodioxol-5-yl)-6-methyl-5-oxo-2H-pyran-2-yl] ethyl carbonate?
The canonical SMILES for [6-(1,3-benzodioxol-5-yl)-6-methyl-5-oxo-2H-pyran-2-yl] ethyl carbonate is CCOC(=O)OC1C=CC(=O)C(C)(c2ccc3c(c2)OCO3)O1.
What is the InChIKey of [6-(1,3-benzodioxol-5-yl)-6-methyl-5-oxo-2H-pyran-2-yl] ethyl carbonate?
The InChIKey is YPWVJTDZZOEDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O7/c1-3-19-15(18)22-14-7-6-13(17)16(2,23-14)10-4-5-11-12(8-10)21-9-20-11/h4-8,14H,3,9H2,1-2H3.
What are the key properties of [6-(1,3-benzodioxol-5-yl)-6-methyl-5-oxo-2H-pyran-2-yl] ethyl carbonate?
[6-(1,3-benzodioxol-5-yl)-6-methyl-5-oxo-2H-pyran-2-yl] ethyl carbonate has a molecular weight of 320.30 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1,3-benzodioxol-5-yl)-6-methyl-5-oxo-2H-pyran-2-yl] ethyl carbonate is sourced from PubChem (CID 14148544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).