ethyl (2S,3S)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate

C23H20O8 — CID 96544747

About ethyl (2S,3S)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate

ethyl (2S,3S)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate (PubChem CID 96544747) has the molecular formula C23H20O8 and a molecular weight of 424.41 g/mol. Its IUPAC name is ethyl (2S,3S)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (2S,3S)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
• PubChem CID: 96544747
• Molecular Formula: C23H20O8
• Molecular Weight: 424.41 g/mol
• Exact Mass: 424.12
• IUPAC Name: ethyl (2S,3S)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
• SMILES: CCOC(=O)[C@H]1Oc2c(c(=O)oc3ccccc23)[C@@H]1c1cc(OC)c2c(c1)OCCO2
• InChI: InChI=1S/C23H20O8/c1-3-27-23(25)21-17(12-10-15(26-2)20-16(11-12)28-8-9-29-20)18-19(31-21)13-6-4-5-7-14(13)30-22(18)24/h4-7,10-11,17,21H,3,8-9H2,1-2H3/t17-,21-/m0/s1
• InChIKey: BZOJOKWSOPEFOE-UWJYYQICSA-N
• XLogP: 3.03
• TPSA: 93.43 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.41
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	0
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 ethyl (2S,3S)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate?

The IUPAC name of ethyl (2S,3S)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate (CID 96544747) is ethyl (2S,3S)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate.

What is the SMILES notation for ethyl (2S,3S)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate?

The canonical SMILES for ethyl (2S,3S)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate is CCOC(=O)[C@H]1Oc2c(c(=O)oc3ccccc23)[C@@H]1c1cc(OC)c2c(c1)OCCO2.

What is the InChIKey of ethyl (2S,3S)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate?

The InChIKey is BZOJOKWSOPEFOE-UWJYYQICSA-N. The full InChI is InChI=1S/C23H20O8/c1-3-27-23(25)21-17(12-10-15(26-2)20-16(11-12)28-8-9-29-20)18-19(31-21)13-6-4-5-7-14(13)30-22(18)24/h4-7,10-11,17,21H,3,8-9H2,1-2H3/t17-,21-/m0/s1.

What are the key properties of ethyl (2S,3S)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate?

ethyl (2S,3S)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate has a molecular weight of 424.41 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,3S)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate is sourced from PubChem (CID 96544747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).