[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl 6-oxopyran-3-carboxylate

C18H13NO7 — CID 45497877

IUPAC[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl 6-oxopyran-3-carboxylate
SMILESO=C(OCc1cc(-c2ccc3c(c2)OCCO3)on1)c1ccc(=O)oc1
InChIInChI=1S/C18H13NO7/c20-17-4-2-12(9-24-17)18(21)25-10-13-8-15(26-19-13)11-1-3-14-16(7-11)23-6-5-22-14/h1-4,7-9H,5-6,10H2
InChIKeyVBYSIPZGRFMDIC-UHFFFAOYSA-N
MW355.30 g/mol
LogP2.42
Rot. Bonds4

About [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl 6-oxopyran-3-carboxylate

[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl 6-oxopyran-3-carboxylate (PubChem CID 45497877) has the molecular formula C18H13NO7 and a molecular weight of 355.30 g/mol. Its IUPAC name is [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl 6-oxopyran-3-carboxylate.

Molecular Properties

Compound Name[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl 6-oxopyran-3-carboxylate
PubChem CID45497877
Molecular FormulaC18H13NO7
Molecular Weight355.30 g/mol
Exact Mass355.07
IUPAC Name[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl 6-oxopyran-3-carboxylate
SMILESO=C(OCc1cc(-c2ccc3c(c2)OCCO3)on1)c1ccc(=O)oc1
InChIInChI=1S/C18H13NO7/c20-17-4-2-12(9-24-17)18(21)25-10-13-8-15(26-19-13)11-1-3-14-16(7-11)23-6-5-22-14/h1-4,7-9H,5-6,10H2
InChIKeyVBYSIPZGRFMDIC-UHFFFAOYSA-N
XLogP2.42
TPSA101.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.30
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl 6-oxopyran-3-carboxylate?
The IUPAC name of [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl 6-oxopyran-3-carboxylate (CID 45497877) is [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl 6-oxopyran-3-carboxylate.
What is the SMILES notation for [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl 6-oxopyran-3-carboxylate?
The canonical SMILES for [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl 6-oxopyran-3-carboxylate is O=C(OCc1cc(-c2ccc3c(c2)OCCO3)on1)c1ccc(=O)oc1.
What is the InChIKey of [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl 6-oxopyran-3-carboxylate?
The InChIKey is VBYSIPZGRFMDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO7/c20-17-4-2-12(9-24-17)18(21)25-10-13-8-15(26-19-13)11-1-3-14-16(7-11)23-6-5-22-14/h1-4,7-9H,5-6,10H2.
What are the key properties of [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl 6-oxopyran-3-carboxylate?
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl 6-oxopyran-3-carboxylate has a molecular weight of 355.30 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl 6-oxopyran-3-carboxylate is sourced from PubChem (CID 45497877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).