[5-hydroxy-6-methyl-9,10-dioxo-8-pentyl-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate

C28H32O10 — CID 163042343

About [5-hydroxy-6-methyl-9,10-dioxo-8-pentyl-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate

[5-hydroxy-6-methyl-9,10-dioxo-8-pentyl-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate (PubChem CID 163042343) has the molecular formula C28H32O10 and a molecular weight of 528.55 g/mol. Its IUPAC name is [5-hydroxy-6-methyl-9,10-dioxo-8-pentyl-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate.

Molecular Properties

• Compound Name: [5-hydroxy-6-methyl-9,10-dioxo-8-pentyl-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate
• PubChem CID: 163042343
• Molecular Formula: C28H32O10
• Molecular Weight: 528.55 g/mol
• Exact Mass: 528.20
• IUPAC Name: [5-hydroxy-6-methyl-9,10-dioxo-8-pentyl-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate
• SMILES: CCCCCc1c(O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]2O)c(C)c(O)c2c1C(=O)c1cc(OC(C)=O)ccc1C2=O
• InChI: InChI=1S/C28H32O10/c1-5-6-7-8-17-19-20(23(32)16-10-9-15(37-14(4)29)11-18(16)24(19)33)21(30)12(2)27(17)38-28-26(35)25(34)22(31)13(3)36-28/h9-11,13,22,25-26,28,30-31,34-35H,5-8H2,1-4H3/t13-,22+,25+,26+,28-/m0/s1
• InChIKey: SRVMGARDYZRHMD-ULDZMOAHSA-N
• XLogP: 2.34
• TPSA: 159.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.55
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-6-methyl-9,10-dioxo-8-pentyl-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate?

The IUPAC name of [5-hydroxy-6-methyl-9,10-dioxo-8-pentyl-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate (CID 163042343) is [5-hydroxy-6-methyl-9,10-dioxo-8-pentyl-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate.

What is the SMILES notation for [5-hydroxy-6-methyl-9,10-dioxo-8-pentyl-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate?

The canonical SMILES for [5-hydroxy-6-methyl-9,10-dioxo-8-pentyl-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate is CCCCCc1c(O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]2O)c(C)c(O)c2c1C(=O)c1cc(OC(C)=O)ccc1C2=O.

What is the InChIKey of [5-hydroxy-6-methyl-9,10-dioxo-8-pentyl-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate?

The InChIKey is SRVMGARDYZRHMD-ULDZMOAHSA-N. The full InChI is InChI=1S/C28H32O10/c1-5-6-7-8-17-19-20(23(32)16-10-9-15(37-14(4)29)11-18(16)24(19)33)21(30)12(2)27(17)38-28-26(35)25(34)22(31)13(3)36-28/h9-11,13,22,25-26,28,30-31,34-35H,5-8H2,1-4H3/t13-,22+,25+,26+,28-/m0/s1.

What are the key properties of [5-hydroxy-6-methyl-9,10-dioxo-8-pentyl-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate?

[5-hydroxy-6-methyl-9,10-dioxo-8-pentyl-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate has a molecular weight of 528.55 g/mol, XLogP of 2.34, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-hydroxy-6-methyl-9,10-dioxo-8-pentyl-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate is sourced from PubChem (CID 163042343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).