1-[3-[2-(1,3-benzodioxol-5-yl)ethoxy]-4-hydroxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1,9-bis(1,3-benzodioxol-5-yl)nona-2,7-diene-4,6-dione

C52H46O14 — CID 68795190

About 1-[3-[2-(1,3-benzodioxol-5-yl)ethoxy]-4-hydroxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1,9-bis(1,3-benzodioxol-5-yl)nona-2,7-diene-4,6-dione

1-[3-[2-(1,3-benzodioxol-5-yl)ethoxy]-4-hydroxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1,9-bis(1,3-benzodioxol-5-yl)nona-2,7-diene-4,6-dione (PubChem CID 68795190) has the molecular formula C52H46O14 and a molecular weight of 894.93 g/mol. Its IUPAC name is 1-[3-[2-(1,3-benzodioxol-5-yl)ethoxy]-4-hydroxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1,9-bis(1,3-benzodioxol-5-yl)nona-2,7-diene-4,6-dione.

Molecular Properties

• Compound Name: 1-[3-[2-(1,3-benzodioxol-5-yl)ethoxy]-4-hydroxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1,9-bis(1,3-benzodioxol-5-yl)nona-2,7-diene-4,6-dione
• PubChem CID: 68795190
• Molecular Formula: C52H46O14
• Molecular Weight: 894.93 g/mol
• Exact Mass: 894.29
• IUPAC Name: 1-[3-[2-(1,3-benzodioxol-5-yl)ethoxy]-4-hydroxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1,9-bis(1,3-benzodioxol-5-yl)nona-2,7-diene-4,6-dione
• SMILES: COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OCCc3ccc4c(c3)OCO4)c2)ccc1O.O=C(C=CCc1ccc2c(c1)OCO2)CC(=O)C=CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H26O8.C23H20O6/c1-34-27-14-19(4-9-24(27)32)2-7-22(30)17-23(31)8-3-20-5-10-25(33)28(15-20)35-13-12-21-6-11-26-29(16-21)37-18-36-26;24-18(5-1-3-16-7-9-20-22(11-16)28-14-26-20)13-19(25)6-2-4-17-8-10-21-23(12-17)29-15-27-21/h2-11,14-16,32-33H,12-13,17-18H2,1H3;1-2,5-12H,3-4,13-15H2
• InChIKey: BTYFXWQLPKGYGR-UHFFFAOYSA-N
• XLogP: 8.28
• TPSA: 182.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.93
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(1,3-benzodioxol-5-yl)ethoxy]-4-hydroxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1,9-bis(1,3-benzodioxol-5-yl)nona-2,7-diene-4,6-dione?

The IUPAC name of 1-[3-[2-(1,3-benzodioxol-5-yl)ethoxy]-4-hydroxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1,9-bis(1,3-benzodioxol-5-yl)nona-2,7-diene-4,6-dione (CID 68795190) is 1-[3-[2-(1,3-benzodioxol-5-yl)ethoxy]-4-hydroxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1,9-bis(1,3-benzodioxol-5-yl)nona-2,7-diene-4,6-dione.

What is the SMILES notation for 1-[3-[2-(1,3-benzodioxol-5-yl)ethoxy]-4-hydroxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1,9-bis(1,3-benzodioxol-5-yl)nona-2,7-diene-4,6-dione?

The canonical SMILES for 1-[3-[2-(1,3-benzodioxol-5-yl)ethoxy]-4-hydroxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1,9-bis(1,3-benzodioxol-5-yl)nona-2,7-diene-4,6-dione is COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OCCc3ccc4c(c3)OCO4)c2)ccc1O.O=C(C=CCc1ccc2c(c1)OCO2)CC(=O)C=CCc1ccc2c(c1)OCO2.

What is the InChIKey of 1-[3-[2-(1,3-benzodioxol-5-yl)ethoxy]-4-hydroxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1,9-bis(1,3-benzodioxol-5-yl)nona-2,7-diene-4,6-dione?

The InChIKey is BTYFXWQLPKGYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26O8.C23H20O6/c1-34-27-14-19(4-9-24(27)32)2-7-22(30)17-23(31)8-3-20-5-10-25(33)28(15-20)35-13-12-21-6-11-26-29(16-21)37-18-36-26;24-18(5-1-3-16-7-9-20-22(11-16)28-14-26-20)13-19(25)6-2-4-17-8-10-21-23(12-17)29-15-27-21/h2-11,14-16,32-33H,12-13,17-18H2,1H3;1-2,5-12H,3-4,13-15H2.

What are the key properties of 1-[3-[2-(1,3-benzodioxol-5-yl)ethoxy]-4-hydroxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1,9-bis(1,3-benzodioxol-5-yl)nona-2,7-diene-4,6-dione?

1-[3-[2-(1,3-benzodioxol-5-yl)ethoxy]-4-hydroxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1,9-bis(1,3-benzodioxol-5-yl)nona-2,7-diene-4,6-dione has a molecular weight of 894.93 g/mol, XLogP of 8.28, 19 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-(1,3-benzodioxol-5-yl)ethoxy]-4-hydroxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1,9-bis(1,3-benzodioxol-5-yl)nona-2,7-diene-4,6-dione is sourced from PubChem (CID 68795190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).