methyl (4R)-2-amino-4-[(3R,4R)-3,4-dimethoxycyclohexa-1,5-dien-1-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate

C22H21NO7 — CID 7279405

About methyl (4R)-2-amino-4-[(3R,4R)-3,4-dimethoxycyclohexa-1,5-dien-1-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate

methyl (4R)-2-amino-4-[(3R,4R)-3,4-dimethoxycyclohexa-1,5-dien-1-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate (PubChem CID 7279405) has the molecular formula C22H21NO7 and a molecular weight of 411.41 g/mol. Its IUPAC name is methyl (4R)-2-amino-4-[(3R,4R)-3,4-dimethoxycyclohexa-1,5-dien-1-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4R)-2-amino-4-[(3R,4R)-3,4-dimethoxycyclohexa-1,5-dien-1-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate
• PubChem CID: 7279405
• Molecular Formula: C22H21NO7
• Molecular Weight: 411.41 g/mol
• Exact Mass: 411.13
• IUPAC Name: methyl (4R)-2-amino-4-[(3R,4R)-3,4-dimethoxycyclohexa-1,5-dien-1-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate
• SMILES: COC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@H]1C1=C[C@@H](OC)[C@H](OC)C=C1
• InChI: InChI=1S/C22H21NO7/c1-26-14-9-8-11(10-15(14)27-2)16-17-19(30-20(23)18(16)21(24)28-3)12-6-4-5-7-13(12)29-22(17)25/h4-10,14-16H,23H2,1-3H3/t14-,15-,16-/m1/s1
• InChIKey: MVCKTNYWJVFVKB-BZUAXINKSA-N
• XLogP: 2.14
• TPSA: 110.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.41
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-2-amino-4-[(3R,4R)-3,4-dimethoxycyclohexa-1,5-dien-1-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate?

The IUPAC name of methyl (4R)-2-amino-4-[(3R,4R)-3,4-dimethoxycyclohexa-1,5-dien-1-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate (CID 7279405) is methyl (4R)-2-amino-4-[(3R,4R)-3,4-dimethoxycyclohexa-1,5-dien-1-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate.

What is the SMILES notation for methyl (4R)-2-amino-4-[(3R,4R)-3,4-dimethoxycyclohexa-1,5-dien-1-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate?

The canonical SMILES for methyl (4R)-2-amino-4-[(3R,4R)-3,4-dimethoxycyclohexa-1,5-dien-1-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate is COC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@H]1C1=C[C@@H](OC)[C@H](OC)C=C1.

What is the InChIKey of methyl (4R)-2-amino-4-[(3R,4R)-3,4-dimethoxycyclohexa-1,5-dien-1-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate?

The InChIKey is MVCKTNYWJVFVKB-BZUAXINKSA-N. The full InChI is InChI=1S/C22H21NO7/c1-26-14-9-8-11(10-15(14)27-2)16-17-19(30-20(23)18(16)21(24)28-3)12-6-4-5-7-13(12)29-22(17)25/h4-10,14-16H,23H2,1-3H3/t14-,15-,16-/m1/s1.

What are the key properties of methyl (4R)-2-amino-4-[(3R,4R)-3,4-dimethoxycyclohexa-1,5-dien-1-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate?

methyl (4R)-2-amino-4-[(3R,4R)-3,4-dimethoxycyclohexa-1,5-dien-1-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate has a molecular weight of 411.41 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-2-amino-4-[(3R,4R)-3,4-dimethoxycyclohexa-1,5-dien-1-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate is sourced from PubChem (CID 7279405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).