7-(furan-3-yl)-24-hydroxy-8,19,19-trimethyl-3,6,14,18-tetraoxaheptacyclo[18.3.2.01,11.02,4.02,8.012,17.012,20]pentacos-21-ene-5,15,25-trione

C28H30O9 — CID 162829057

About 7-(furan-3-yl)-24-hydroxy-8,19,19-trimethyl-3,6,14,18-tetraoxaheptacyclo[18.3.2.01,11.02,4.02,8.012,17.012,20]pentacos-21-ene-5,15,25-trione

7-(furan-3-yl)-24-hydroxy-8,19,19-trimethyl-3,6,14,18-tetraoxaheptacyclo[18.3.2.01,11.02,4.02,8.012,17.012,20]pentacos-21-ene-5,15,25-trione (PubChem CID 162829057) has the molecular formula C28H30O9 and a molecular weight of 510.54 g/mol. Its IUPAC name is 7-(furan-3-yl)-24-hydroxy-8,19,19-trimethyl-3,6,14,18-tetraoxaheptacyclo[18.3.2.01,11.02,4.02,8.012,17.012,20]pentacos-21-ene-5,15,25-trione.

Molecular Properties

• Compound Name: 7-(furan-3-yl)-24-hydroxy-8,19,19-trimethyl-3,6,14,18-tetraoxaheptacyclo[18.3.2.01,11.02,4.02,8.012,17.012,20]pentacos-21-ene-5,15,25-trione
• PubChem CID: 162829057
• Molecular Formula: C28H30O9
• Molecular Weight: 510.54 g/mol
• Exact Mass: 510.19
• IUPAC Name: 7-(furan-3-yl)-24-hydroxy-8,19,19-trimethyl-3,6,14,18-tetraoxaheptacyclo[18.3.2.01,11.02,4.02,8.012,17.012,20]pentacos-21-ene-5,15,25-trione
• SMILES: CC1(C)OC2CC(=O)OCC23C2CCC4(C)C(c5ccoc5)OC(=O)C5OC54C24CC=CC13C(=O)C4O
• InChI: InChI=1S/C28H30O9/c1-23(2)27-8-4-7-25(18(30)19(27)31)15(26(27)13-34-17(29)11-16(26)36-23)5-9-24(3)20(14-6-10-33-12-14)35-22(32)21-28(24,25)37-21/h4,6,8,10,12,15-16,18,20-21,30H,5,7,9,11,13H2,1-3H3
• InChIKey: LACMJDZYOJQRTE-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 124.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.54
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(furan-3-yl)-24-hydroxy-8,19,19-trimethyl-3,6,14,18-tetraoxaheptacyclo[18.3.2.01,11.02,4.02,8.012,17.012,20]pentacos-21-ene-5,15,25-trione?

The IUPAC name of 7-(furan-3-yl)-24-hydroxy-8,19,19-trimethyl-3,6,14,18-tetraoxaheptacyclo[18.3.2.01,11.02,4.02,8.012,17.012,20]pentacos-21-ene-5,15,25-trione (CID 162829057) is 7-(furan-3-yl)-24-hydroxy-8,19,19-trimethyl-3,6,14,18-tetraoxaheptacyclo[18.3.2.01,11.02,4.02,8.012,17.012,20]pentacos-21-ene-5,15,25-trione.

What is the SMILES notation for 7-(furan-3-yl)-24-hydroxy-8,19,19-trimethyl-3,6,14,18-tetraoxaheptacyclo[18.3.2.01,11.02,4.02,8.012,17.012,20]pentacos-21-ene-5,15,25-trione?

The canonical SMILES for 7-(furan-3-yl)-24-hydroxy-8,19,19-trimethyl-3,6,14,18-tetraoxaheptacyclo[18.3.2.01,11.02,4.02,8.012,17.012,20]pentacos-21-ene-5,15,25-trione is CC1(C)OC2CC(=O)OCC23C2CCC4(C)C(c5ccoc5)OC(=O)C5OC54C24CC=CC13C(=O)C4O.

What is the InChIKey of 7-(furan-3-yl)-24-hydroxy-8,19,19-trimethyl-3,6,14,18-tetraoxaheptacyclo[18.3.2.01,11.02,4.02,8.012,17.012,20]pentacos-21-ene-5,15,25-trione?

The InChIKey is LACMJDZYOJQRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O9/c1-23(2)27-8-4-7-25(18(30)19(27)31)15(26(27)13-34-17(29)11-16(26)36-23)5-9-24(3)20(14-6-10-33-12-14)35-22(32)21-28(24,25)37-21/h4,6,8,10,12,15-16,18,20-21,30H,5,7,9,11,13H2,1-3H3.

What are the key properties of 7-(furan-3-yl)-24-hydroxy-8,19,19-trimethyl-3,6,14,18-tetraoxaheptacyclo[18.3.2.01,11.02,4.02,8.012,17.012,20]pentacos-21-ene-5,15,25-trione?

7-(furan-3-yl)-24-hydroxy-8,19,19-trimethyl-3,6,14,18-tetraoxaheptacyclo[18.3.2.01,11.02,4.02,8.012,17.012,20]pentacos-21-ene-5,15,25-trione has a molecular weight of 510.54 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(furan-3-yl)-24-hydroxy-8,19,19-trimethyl-3,6,14,18-tetraoxaheptacyclo[18.3.2.01,11.02,4.02,8.012,17.012,20]pentacos-21-ene-5,15,25-trione is sourced from PubChem (CID 162829057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).