methyl 2-(1,3-benzodioxol-5-yl)-4-methyl-6-propan-2-yloxy-2H-chromene-3-carboxylate;methyl 2-(1,3-benzodioxol-5-yl)-4-oxo-6-propan-2-yloxy-2,3-dihydrochromene-3-carboxylate

C43H42O13 — CID 161050989

About methyl 2-(1,3-benzodioxol-5-yl)-4-methyl-6-propan-2-yloxy-2H-chromene-3-carboxylate;methyl 2-(1,3-benzodioxol-5-yl)-4-oxo-6-propan-2-yloxy-2,3-dihydrochromene-3-carboxylate

methyl 2-(1,3-benzodioxol-5-yl)-4-methyl-6-propan-2-yloxy-2H-chromene-3-carboxylate;methyl 2-(1,3-benzodioxol-5-yl)-4-oxo-6-propan-2-yloxy-2,3-dihydrochromene-3-carboxylate (PubChem CID 161050989) has the molecular formula C43H42O13 and a molecular weight of 766.80 g/mol. Its IUPAC name is methyl 2-(1,3-benzodioxol-5-yl)-4-methyl-6-propan-2-yloxy-2H-chromene-3-carboxylate;methyl 2-(1,3-benzodioxol-5-yl)-4-oxo-6-propan-2-yloxy-2,3-dihydrochromene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-(1,3-benzodioxol-5-yl)-4-methyl-6-propan-2-yloxy-2H-chromene-3-carboxylate;methyl 2-(1,3-benzodioxol-5-yl)-4-oxo-6-propan-2-yloxy-2,3-dihydrochromene-3-carboxylate
• PubChem CID: 161050989
• Molecular Formula: C43H42O13
• Molecular Weight: 766.80 g/mol
• Exact Mass: 766.26
• IUPAC Name: methyl 2-(1,3-benzodioxol-5-yl)-4-methyl-6-propan-2-yloxy-2H-chromene-3-carboxylate;methyl 2-(1,3-benzodioxol-5-yl)-4-oxo-6-propan-2-yloxy-2,3-dihydrochromene-3-carboxylate
• SMILES: COC(=O)C1=C(C)c2cc(OC(C)C)ccc2OC1c1ccc2c(c1)OCO2.COC(=O)C1C(=O)c2cc(OC(C)C)ccc2OC1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H22O6.C21H20O7/c1-12(2)27-15-6-8-17-16(10-15)13(3)20(22(23)24-4)21(28-17)14-5-7-18-19(9-14)26-11-25-18;1-11(2)27-13-5-7-15-14(9-13)19(22)18(21(23)24-3)20(28-15)12-4-6-16-17(8-12)26-10-25-16/h5-10,12,21H,11H2,1-4H3;4-9,11,18,20H,10H2,1-3H3
• InChIKey: UCDDHBIFQMOBAZ-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 143.51 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.80
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-benzodioxol-5-yl)-4-methyl-6-propan-2-yloxy-2H-chromene-3-carboxylate;methyl 2-(1,3-benzodioxol-5-yl)-4-oxo-6-propan-2-yloxy-2,3-dihydrochromene-3-carboxylate?

The IUPAC name of methyl 2-(1,3-benzodioxol-5-yl)-4-methyl-6-propan-2-yloxy-2H-chromene-3-carboxylate;methyl 2-(1,3-benzodioxol-5-yl)-4-oxo-6-propan-2-yloxy-2,3-dihydrochromene-3-carboxylate (CID 161050989) is methyl 2-(1,3-benzodioxol-5-yl)-4-methyl-6-propan-2-yloxy-2H-chromene-3-carboxylate;methyl 2-(1,3-benzodioxol-5-yl)-4-oxo-6-propan-2-yloxy-2,3-dihydrochromene-3-carboxylate.

What is the SMILES notation for methyl 2-(1,3-benzodioxol-5-yl)-4-methyl-6-propan-2-yloxy-2H-chromene-3-carboxylate;methyl 2-(1,3-benzodioxol-5-yl)-4-oxo-6-propan-2-yloxy-2,3-dihydrochromene-3-carboxylate?

The canonical SMILES for methyl 2-(1,3-benzodioxol-5-yl)-4-methyl-6-propan-2-yloxy-2H-chromene-3-carboxylate;methyl 2-(1,3-benzodioxol-5-yl)-4-oxo-6-propan-2-yloxy-2,3-dihydrochromene-3-carboxylate is COC(=O)C1=C(C)c2cc(OC(C)C)ccc2OC1c1ccc2c(c1)OCO2.COC(=O)C1C(=O)c2cc(OC(C)C)ccc2OC1c1ccc2c(c1)OCO2.

What is the InChIKey of methyl 2-(1,3-benzodioxol-5-yl)-4-methyl-6-propan-2-yloxy-2H-chromene-3-carboxylate;methyl 2-(1,3-benzodioxol-5-yl)-4-oxo-6-propan-2-yloxy-2,3-dihydrochromene-3-carboxylate?

The InChIKey is UCDDHBIFQMOBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O6.C21H20O7/c1-12(2)27-15-6-8-17-16(10-15)13(3)20(22(23)24-4)21(28-17)14-5-7-18-19(9-14)26-11-25-18;1-11(2)27-13-5-7-15-14(9-13)19(22)18(21(23)24-3)20(28-15)12-4-6-16-17(8-12)26-10-25-16/h5-10,12,21H,11H2,1-4H3;4-9,11,18,20H,10H2,1-3H3.

What are the key properties of methyl 2-(1,3-benzodioxol-5-yl)-4-methyl-6-propan-2-yloxy-2H-chromene-3-carboxylate;methyl 2-(1,3-benzodioxol-5-yl)-4-oxo-6-propan-2-yloxy-2,3-dihydrochromene-3-carboxylate?

methyl 2-(1,3-benzodioxol-5-yl)-4-methyl-6-propan-2-yloxy-2H-chromene-3-carboxylate;methyl 2-(1,3-benzodioxol-5-yl)-4-oxo-6-propan-2-yloxy-2,3-dihydrochromene-3-carboxylate has a molecular weight of 766.80 g/mol, XLogP of 7.59, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(1,3-benzodioxol-5-yl)-4-methyl-6-propan-2-yloxy-2H-chromene-3-carboxylate;methyl 2-(1,3-benzodioxol-5-yl)-4-oxo-6-propan-2-yloxy-2,3-dihydrochromene-3-carboxylate is sourced from PubChem (CID 161050989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).