(2Z,9S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-[2-[2-(4-methoxyphenyl)ethoxy]phenyl]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione

C35H28O8 — CID 125122742

About (2Z,9S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-[2-[2-(4-methoxyphenyl)ethoxy]phenyl]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione

(2Z,9S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-[2-[2-(4-methoxyphenyl)ethoxy]phenyl]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione (PubChem CID 125122742) has the molecular formula C35H28O8 and a molecular weight of 576.60 g/mol. Its IUPAC name is (2Z,9S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-[2-[2-(4-methoxyphenyl)ethoxy]phenyl]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione.

Molecular Properties

• Compound Name: (2Z,9S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-[2-[2-(4-methoxyphenyl)ethoxy]phenyl]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
• PubChem CID: 125122742
• Molecular Formula: C35H28O8
• Molecular Weight: 576.60 g/mol
• Exact Mass: 576.18
• IUPAC Name: (2Z,9S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-[2-[2-(4-methoxyphenyl)ethoxy]phenyl]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
• SMILES: COc1ccc(CCOc2ccccc2[C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc3c(c2)OCCO3)C4=O)cc1
• InChI: InChI=1S/C35H28O8/c1-38-23-9-6-21(7-10-23)14-15-39-27-5-3-2-4-24(27)26-20-32(36)42-29-13-11-25-34(37)31(43-35(25)33(26)29)19-22-8-12-28-30(18-22)41-17-16-40-28/h2-13,18-19,26H,14-17,20H2,1H3/b31-19-/t26-/m0/s1
• InChIKey: OKUKMAWKKAOEBX-ZMIIAFDNSA-N
• XLogP: 6.15
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.60
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z,9S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-[2-[2-(4-methoxyphenyl)ethoxy]phenyl]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?

The IUPAC name of (2Z,9S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-[2-[2-(4-methoxyphenyl)ethoxy]phenyl]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione (CID 125122742) is (2Z,9S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-[2-[2-(4-methoxyphenyl)ethoxy]phenyl]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione.

What is the SMILES notation for (2Z,9S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-[2-[2-(4-methoxyphenyl)ethoxy]phenyl]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?

The canonical SMILES for (2Z,9S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-[2-[2-(4-methoxyphenyl)ethoxy]phenyl]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione is COc1ccc(CCOc2ccccc2[C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc3c(c2)OCCO3)C4=O)cc1.

What is the InChIKey of (2Z,9S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-[2-[2-(4-methoxyphenyl)ethoxy]phenyl]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?

The InChIKey is OKUKMAWKKAOEBX-ZMIIAFDNSA-N. The full InChI is InChI=1S/C35H28O8/c1-38-23-9-6-21(7-10-23)14-15-39-27-5-3-2-4-24(27)26-20-32(36)42-29-13-11-25-34(37)31(43-35(25)33(26)29)19-22-8-12-28-30(18-22)41-17-16-40-28/h2-13,18-19,26H,14-17,20H2,1H3/b31-19-/t26-/m0/s1.

What are the key properties of (2Z,9S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-[2-[2-(4-methoxyphenyl)ethoxy]phenyl]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?

(2Z,9S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-[2-[2-(4-methoxyphenyl)ethoxy]phenyl]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione has a molecular weight of 576.60 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,9S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-[2-[2-(4-methoxyphenyl)ethoxy]phenyl]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione is sourced from PubChem (CID 125122742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).