methyl 2-(1,3-benzodioxol-5-yl)-4,6-dimethyl-2H-chromene-3-carboxylate;methyl 2,4-bis(1,3-benzodioxol-5-yl)-6-methyl-2H-chromene-3-carboxylate

C46H38O12 — CID 162263627

About methyl 2-(1,3-benzodioxol-5-yl)-4,6-dimethyl-2H-chromene-3-carboxylate;methyl 2,4-bis(1,3-benzodioxol-5-yl)-6-methyl-2H-chromene-3-carboxylate

methyl 2-(1,3-benzodioxol-5-yl)-4,6-dimethyl-2H-chromene-3-carboxylate;methyl 2,4-bis(1,3-benzodioxol-5-yl)-6-methyl-2H-chromene-3-carboxylate (PubChem CID 162263627) has the molecular formula C46H38O12 and a molecular weight of 782.80 g/mol. Its IUPAC name is methyl 2-(1,3-benzodioxol-5-yl)-4,6-dimethyl-2H-chromene-3-carboxylate;methyl 2,4-bis(1,3-benzodioxol-5-yl)-6-methyl-2H-chromene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-(1,3-benzodioxol-5-yl)-4,6-dimethyl-2H-chromene-3-carboxylate;methyl 2,4-bis(1,3-benzodioxol-5-yl)-6-methyl-2H-chromene-3-carboxylate
• PubChem CID: 162263627
• Molecular Formula: C46H38O12
• Molecular Weight: 782.80 g/mol
• Exact Mass: 782.24
• IUPAC Name: methyl 2-(1,3-benzodioxol-5-yl)-4,6-dimethyl-2H-chromene-3-carboxylate;methyl 2,4-bis(1,3-benzodioxol-5-yl)-6-methyl-2H-chromene-3-carboxylate
• SMILES: COC(=O)C1=C(C)c2cc(C)ccc2OC1c1ccc2c(c1)OCO2.COC(=O)C1=C(c2ccc3c(c2)OCO3)c2cc(C)ccc2OC1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H20O7.C20H18O5/c1-14-3-6-18-17(9-14)23(15-4-7-19-21(10-15)31-12-29-19)24(26(27)28-2)25(33-18)16-5-8-20-22(11-16)32-13-30-20;1-11-4-6-15-14(8-11)12(2)18(20(21)22-3)19(25-15)13-5-7-16-17(9-13)24-10-23-16/h3-11,25H,12-13H2,1-2H3;4-9,19H,10H2,1-3H3
• InChIKey: ZZPDTUBQZQWCKN-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 126.44 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	782.80
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of methyl 2-(1,3-benzodioxol-5-yl)-4,6-dimethyl-2H-chromene-3-carboxylate;methyl 2,4-bis(1,3-benzodioxol-5-yl)-6-methyl-2H-chromene-3-carboxylate (CID 162263627) is methyl 2-(1,3-benzodioxol-5-yl)-4,6-dimethyl-2H-chromene-3-carboxylate;methyl 2,4-bis(1,3-benzodioxol-5-yl)-6-methyl-2H-chromene-3-carboxylate.

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

The canonical SMILES for methyl 2-(1,3-benzodioxol-5-yl)-4,6-dimethyl-2H-chromene-3-carboxylate;methyl 2,4-bis(1,3-benzodioxol-5-yl)-6-methyl-2H-chromene-3-carboxylate is COC(=O)C1=C(C)c2cc(C)ccc2OC1c1ccc2c(c1)OCO2.COC(=O)C1=C(c2ccc3c(c2)OCO3)c2cc(C)ccc2OC1c1ccc2c(c1)OCO2.

What is the InChIKey of methyl 2-(1,3-benzodioxol-5-yl)-4,6-dimethyl-2H-chromene-3-carboxylate;methyl 2,4-bis(1,3-benzodioxol-5-yl)-6-methyl-2H-chromene-3-carboxylate?

The InChIKey is ZZPDTUBQZQWCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20O7.C20H18O5/c1-14-3-6-18-17(9-14)23(15-4-7-19-21(10-15)31-12-29-19)24(26(27)28-2)25(33-18)16-5-8-20-22(11-16)32-13-30-20;1-11-4-6-15-14(8-11)12(2)18(20(21)22-3)19(25-15)13-5-7-16-17(9-13)24-10-23-16/h3-11,25H,12-13H2,1-2H3;4-9,19H,10H2,1-3H3.

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

methyl 2-(1,3-benzodioxol-5-yl)-4,6-dimethyl-2H-chromene-3-carboxylate;methyl 2,4-bis(1,3-benzodioxol-5-yl)-6-methyl-2H-chromene-3-carboxylate has a molecular weight of 782.80 g/mol, XLogP of 8.36, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(1,3-benzodioxol-5-yl)-4,6-dimethyl-2H-chromene-3-carboxylate;methyl 2,4-bis(1,3-benzodioxol-5-yl)-6-methyl-2H-chromene-3-carboxylate is sourced from PubChem (CID 162263627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).