(4S)-4-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-3,4-dihydropyrano[3,2-c]chromene-2,5-dione

C27H21NO8 — CID 25286295

About (4S)-4-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-3,4-dihydropyrano[3,2-c]chromene-2,5-dione

(4S)-4-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-3,4-dihydropyrano[3,2-c]chromene-2,5-dione (PubChem CID 25286295) has the molecular formula C27H21NO8 and a molecular weight of 487.46 g/mol. Its IUPAC name is (4S)-4-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-3,4-dihydropyrano[3,2-c]chromene-2,5-dione.

Molecular Properties

• Compound Name: (4S)-4-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-3,4-dihydropyrano[3,2-c]chromene-2,5-dione
• PubChem CID: 25286295
• Molecular Formula: C27H21NO8
• Molecular Weight: 487.46 g/mol
• Exact Mass: 487.13
• IUPAC Name: (4S)-4-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-3,4-dihydropyrano[3,2-c]chromene-2,5-dione
• SMILES: COc1ccc([C@@H]2CC(=O)Oc3c2c(=O)oc2ccccc32)cc1COc1ccc([N+](=O)[O-])c(C)c1
• InChI: InChI=1S/C27H21NO8/c1-15-11-18(8-9-21(15)28(31)32)34-14-17-12-16(7-10-22(17)33-2)20-13-24(29)36-26-19-5-3-4-6-23(19)35-27(30)25(20)26/h3-12,20H,13-14H2,1-2H3/t20-/m0/s1
• InChIKey: MRGZFASGRKMTAN-FQEVSTJZSA-N
• XLogP: 5.04
• TPSA: 118.11 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.46
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-3,4-dihydropyrano[3,2-c]chromene-2,5-dione?

The IUPAC name of (4S)-4-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-3,4-dihydropyrano[3,2-c]chromene-2,5-dione (CID 25286295) is (4S)-4-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-3,4-dihydropyrano[3,2-c]chromene-2,5-dione.

What is the SMILES notation for (4S)-4-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-3,4-dihydropyrano[3,2-c]chromene-2,5-dione?

The canonical SMILES for (4S)-4-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-3,4-dihydropyrano[3,2-c]chromene-2,5-dione is COc1ccc([C@@H]2CC(=O)Oc3c2c(=O)oc2ccccc32)cc1COc1ccc([N+](=O)[O-])c(C)c1.

What is the InChIKey of (4S)-4-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-3,4-dihydropyrano[3,2-c]chromene-2,5-dione?

The InChIKey is MRGZFASGRKMTAN-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H21NO8/c1-15-11-18(8-9-21(15)28(31)32)34-14-17-12-16(7-10-22(17)33-2)20-13-24(29)36-26-19-5-3-4-6-23(19)35-27(30)25(20)26/h3-12,20H,13-14H2,1-2H3/t20-/m0/s1.

What are the key properties of (4S)-4-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-3,4-dihydropyrano[3,2-c]chromene-2,5-dione?

(4S)-4-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-3,4-dihydropyrano[3,2-c]chromene-2,5-dione has a molecular weight of 487.46 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-3,4-dihydropyrano[3,2-c]chromene-2,5-dione is sourced from PubChem (CID 25286295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).