methyl 3-(1,3-benzodioxol-5-yl)-6-methyl-4-oxo-2,3-dihydrofuro[3,2-c]pyran-2-carboxylate

C17H14O7 — CID 91973030

IUPACmethyl 3-(1,3-benzodioxol-5-yl)-6-methyl-4-oxo-2,3-dihydrofuro[3,2-c]pyran-2-carboxylate
SMILESCOC(=O)C1Oc2cc(C)oc(=O)c2C1c1ccc2c(c1)OCO2
InChIInChI=1S/C17H14O7/c1-8-5-12-14(16(18)23-8)13(15(24-12)17(19)20-2)9-3-4-10-11(6-9)22-7-21-10/h3-6,13,15H,7H2,1-2H3
InChIKeyADSATSKZWVCTAR-UHFFFAOYSA-N
MW330.29 g/mol
LogP1.74
Rot. Bonds2

About methyl 3-(1,3-benzodioxol-5-yl)-6-methyl-4-oxo-2,3-dihydrofuro[3,2-c]pyran-2-carboxylate

methyl 3-(1,3-benzodioxol-5-yl)-6-methyl-4-oxo-2,3-dihydrofuro[3,2-c]pyran-2-carboxylate (PubChem CID 91973030) has the molecular formula C17H14O7 and a molecular weight of 330.29 g/mol. Its IUPAC name is methyl 3-(1,3-benzodioxol-5-yl)-6-methyl-4-oxo-2,3-dihydrofuro[3,2-c]pyran-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1,3-benzodioxol-5-yl)-6-methyl-4-oxo-2,3-dihydrofuro[3,2-c]pyran-2-carboxylate
PubChem CID91973030
Molecular FormulaC17H14O7
Molecular Weight330.29 g/mol
Exact Mass330.07
IUPAC Namemethyl 3-(1,3-benzodioxol-5-yl)-6-methyl-4-oxo-2,3-dihydrofuro[3,2-c]pyran-2-carboxylate
SMILESCOC(=O)C1Oc2cc(C)oc(=O)c2C1c1ccc2c(c1)OCO2
InChIInChI=1S/C17H14O7/c1-8-5-12-14(16(18)23-8)13(15(24-12)17(19)20-2)9-3-4-10-11(6-9)22-7-21-10/h3-6,13,15H,7H2,1-2H3
InChIKeyADSATSKZWVCTAR-UHFFFAOYSA-N
XLogP1.74
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-(1,3-benzodioxol-5-yl)-6-methyl-4-oxo-2,3-dihydrofuro[3,2-c]pyran-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-benzodioxol-5-yl)-6-methyl-4-oxo-2,3-dihydrofuro[3,2-c]pyran-2-carboxylate?
The IUPAC name of methyl 3-(1,3-benzodioxol-5-yl)-6-methyl-4-oxo-2,3-dihydrofuro[3,2-c]pyran-2-carboxylate (CID 91973030) is methyl 3-(1,3-benzodioxol-5-yl)-6-methyl-4-oxo-2,3-dihydrofuro[3,2-c]pyran-2-carboxylate.
What is the SMILES notation for methyl 3-(1,3-benzodioxol-5-yl)-6-methyl-4-oxo-2,3-dihydrofuro[3,2-c]pyran-2-carboxylate?
The canonical SMILES for methyl 3-(1,3-benzodioxol-5-yl)-6-methyl-4-oxo-2,3-dihydrofuro[3,2-c]pyran-2-carboxylate is COC(=O)C1Oc2cc(C)oc(=O)c2C1c1ccc2c(c1)OCO2.
What is the InChIKey of methyl 3-(1,3-benzodioxol-5-yl)-6-methyl-4-oxo-2,3-dihydrofuro[3,2-c]pyran-2-carboxylate?
The InChIKey is ADSATSKZWVCTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O7/c1-8-5-12-14(16(18)23-8)13(15(24-12)17(19)20-2)9-3-4-10-11(6-9)22-7-21-10/h3-6,13,15H,7H2,1-2H3.
What are the key properties of methyl 3-(1,3-benzodioxol-5-yl)-6-methyl-4-oxo-2,3-dihydrofuro[3,2-c]pyran-2-carboxylate?
methyl 3-(1,3-benzodioxol-5-yl)-6-methyl-4-oxo-2,3-dihydrofuro[3,2-c]pyran-2-carboxylate has a molecular weight of 330.29 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,3-benzodioxol-5-yl)-6-methyl-4-oxo-2,3-dihydrofuro[3,2-c]pyran-2-carboxylate is sourced from PubChem (CID 91973030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).