10-hydroxy-8-[(2S,4R,5S)-5-hydroxy-4-(hydroxymethyl)-1,3-dioxan-2-yl]-3-methyl-7-(2-oxopropyl)-1-propyl-1H-benzo[g]isochromene-6,9-dione

C25H28O9 — CID 102450477

About 10-hydroxy-8-[(2S,4R,5S)-5-hydroxy-4-(hydroxymethyl)-1,3-dioxan-2-yl]-3-methyl-7-(2-oxopropyl)-1-propyl-1H-benzo[g]isochromene-6,9-dione

10-hydroxy-8-[(2S,4R,5S)-5-hydroxy-4-(hydroxymethyl)-1,3-dioxan-2-yl]-3-methyl-7-(2-oxopropyl)-1-propyl-1H-benzo[g]isochromene-6,9-dione (PubChem CID 102450477) has the molecular formula C25H28O9 and a molecular weight of 472.49 g/mol. Its IUPAC name is 10-hydroxy-8-[(2S,4R,5S)-5-hydroxy-4-(hydroxymethyl)-1,3-dioxan-2-yl]-3-methyl-7-(2-oxopropyl)-1-propyl-1H-benzo[g]isochromene-6,9-dione.

Molecular Properties

• Compound Name: 10-hydroxy-8-[(2S,4R,5S)-5-hydroxy-4-(hydroxymethyl)-1,3-dioxan-2-yl]-3-methyl-7-(2-oxopropyl)-1-propyl-1H-benzo[g]isochromene-6,9-dione
• PubChem CID: 102450477
• Molecular Formula: C25H28O9
• Molecular Weight: 472.49 g/mol
• Exact Mass: 472.17
• IUPAC Name: 10-hydroxy-8-[(2S,4R,5S)-5-hydroxy-4-(hydroxymethyl)-1,3-dioxan-2-yl]-3-methyl-7-(2-oxopropyl)-1-propyl-1H-benzo[g]isochromene-6,9-dione
• SMILES: CCCC1OC(C)=Cc2cc3c(c(O)c21)C(=O)C([C@H]1OC[C@H](O)[C@@H](CO)O1)=C(CC(C)=O)C3=O
• InChI: InChI=1S/C25H28O9/c1-4-5-17-19-13(7-12(3)33-17)8-15-20(23(19)30)24(31)21(14(22(15)29)6-11(2)27)25-32-10-16(28)18(9-26)34-25/h7-8,16-18,25-26,28,30H,4-6,9-10H2,1-3H3/t16-,17?,18+,25-/m0/s1
• InChIKey: UYZRGLQTRZRYKC-IYRHSLJISA-N
• XLogP: 2.37
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.49
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-hydroxy-8-[(2S,4R,5S)-5-hydroxy-4-(hydroxymethyl)-1,3-dioxan-2-yl]-3-methyl-7-(2-oxopropyl)-1-propyl-1H-benzo[g]isochromene-6,9-dione?

The IUPAC name of 10-hydroxy-8-[(2S,4R,5S)-5-hydroxy-4-(hydroxymethyl)-1,3-dioxan-2-yl]-3-methyl-7-(2-oxopropyl)-1-propyl-1H-benzo[g]isochromene-6,9-dione (CID 102450477) is 10-hydroxy-8-[(2S,4R,5S)-5-hydroxy-4-(hydroxymethyl)-1,3-dioxan-2-yl]-3-methyl-7-(2-oxopropyl)-1-propyl-1H-benzo[g]isochromene-6,9-dione.

What is the SMILES notation for 10-hydroxy-8-[(2S,4R,5S)-5-hydroxy-4-(hydroxymethyl)-1,3-dioxan-2-yl]-3-methyl-7-(2-oxopropyl)-1-propyl-1H-benzo[g]isochromene-6,9-dione?

The canonical SMILES for 10-hydroxy-8-[(2S,4R,5S)-5-hydroxy-4-(hydroxymethyl)-1,3-dioxan-2-yl]-3-methyl-7-(2-oxopropyl)-1-propyl-1H-benzo[g]isochromene-6,9-dione is CCCC1OC(C)=Cc2cc3c(c(O)c21)C(=O)C([C@H]1OC[C@H](O)[C@@H](CO)O1)=C(CC(C)=O)C3=O.

What is the InChIKey of 10-hydroxy-8-[(2S,4R,5S)-5-hydroxy-4-(hydroxymethyl)-1,3-dioxan-2-yl]-3-methyl-7-(2-oxopropyl)-1-propyl-1H-benzo[g]isochromene-6,9-dione?

The InChIKey is UYZRGLQTRZRYKC-IYRHSLJISA-N. The full InChI is InChI=1S/C25H28O9/c1-4-5-17-19-13(7-12(3)33-17)8-15-20(23(19)30)24(31)21(14(22(15)29)6-11(2)27)25-32-10-16(28)18(9-26)34-25/h7-8,16-18,25-26,28,30H,4-6,9-10H2,1-3H3/t16-,17?,18+,25-/m0/s1.

What are the key properties of 10-hydroxy-8-[(2S,4R,5S)-5-hydroxy-4-(hydroxymethyl)-1,3-dioxan-2-yl]-3-methyl-7-(2-oxopropyl)-1-propyl-1H-benzo[g]isochromene-6,9-dione?

10-hydroxy-8-[(2S,4R,5S)-5-hydroxy-4-(hydroxymethyl)-1,3-dioxan-2-yl]-3-methyl-7-(2-oxopropyl)-1-propyl-1H-benzo[g]isochromene-6,9-dione has a molecular weight of 472.49 g/mol, XLogP of 2.37, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 10-hydroxy-8-[(2S,4R,5S)-5-hydroxy-4-(hydroxymethyl)-1,3-dioxan-2-yl]-3-methyl-7-(2-oxopropyl)-1-propyl-1H-benzo[g]isochromene-6,9-dione is sourced from PubChem (CID 102450477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).