(5-hydroxy-4-oxopyran-2-yl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate

C15H12O7 — CID 10267008

IUPAC(5-hydroxy-4-oxopyran-2-yl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESO=C(OCc1cc(=O)c(O)co1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H12O7/c16-11-6-10(21-8-12(11)17)7-22-15(18)9-1-2-13-14(5-9)20-4-3-19-13/h1-2,5-6,8,17H,3-4,7H2
InChIKeyPWEYNGIPEDFNOJ-UHFFFAOYSA-N
MW304.25 g/mol
LogP1.47
Rot. Bonds3

About (5-hydroxy-4-oxopyran-2-yl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate

(5-hydroxy-4-oxopyran-2-yl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 10267008) has the molecular formula C15H12O7 and a molecular weight of 304.25 g/mol. Its IUPAC name is (5-hydroxy-4-oxopyran-2-yl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

Compound Name(5-hydroxy-4-oxopyran-2-yl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
PubChem CID10267008
Molecular FormulaC15H12O7
Molecular Weight304.25 g/mol
Exact Mass304.06
IUPAC Name(5-hydroxy-4-oxopyran-2-yl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESO=C(OCc1cc(=O)c(O)co1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H12O7/c16-11-6-10(21-8-12(11)17)7-22-15(18)9-1-2-13-14(5-9)20-4-3-19-13/h1-2,5-6,8,17H,3-4,7H2
InChIKeyPWEYNGIPEDFNOJ-UHFFFAOYSA-N
XLogP1.47
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(4-methoxycarbonylphenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2584345
(3,4-dichlorophenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841805
ethane;(5-hydroxy-4-oxopyran-2-yl)methyl 2-hydroxybenzoate
CID 145340609
(3-methyl-1,2-oxazol-5-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 18100306
ethyl 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-9-carboxylate
CID 138479505
diethyl 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarboxylate
CID 3590202
(5-hydroxy-4-oxopyran-2-yl)methyl 2-hydroxy-5-methylbenzoate
CID 135364269
(2,4-dichlorophenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 3477429
2-(dimethylamino)ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 3457414
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 54315813
2-(dimethylamino)ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate chloride
CID 21228916
phenacyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2883034

Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-4-oxopyran-2-yl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The IUPAC name of (5-hydroxy-4-oxopyran-2-yl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 10267008) is (5-hydroxy-4-oxopyran-2-yl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate.
What is the SMILES notation for (5-hydroxy-4-oxopyran-2-yl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The canonical SMILES for (5-hydroxy-4-oxopyran-2-yl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate is O=C(OCc1cc(=O)c(O)co1)c1ccc2c(c1)OCCO2.
What is the InChIKey of (5-hydroxy-4-oxopyran-2-yl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The InChIKey is PWEYNGIPEDFNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O7/c16-11-6-10(21-8-12(11)17)7-22-15(18)9-1-2-13-14(5-9)20-4-3-19-13/h1-2,5-6,8,17H,3-4,7H2.
What are the key properties of (5-hydroxy-4-oxopyran-2-yl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
(5-hydroxy-4-oxopyran-2-yl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 304.25 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-4-oxopyran-2-yl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 10267008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).