[1-(3,4-dihydronaphthalen-2-yl)-5-hydroxy-6-methyl-9,10-dioxo-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate

C33H30O10 — CID 162913258

About [1-(3,4-dihydronaphthalen-2-yl)-5-hydroxy-6-methyl-9,10-dioxo-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate

[1-(3,4-dihydronaphthalen-2-yl)-5-hydroxy-6-methyl-9,10-dioxo-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate (PubChem CID 162913258) has the molecular formula C33H30O10 and a molecular weight of 586.59 g/mol. Its IUPAC name is [1-(3,4-dihydronaphthalen-2-yl)-5-hydroxy-6-methyl-9,10-dioxo-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate.

Molecular Properties

• Compound Name: [1-(3,4-dihydronaphthalen-2-yl)-5-hydroxy-6-methyl-9,10-dioxo-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate
• PubChem CID: 162913258
• Molecular Formula: C33H30O10
• Molecular Weight: 586.59 g/mol
• Exact Mass: 586.18
• IUPAC Name: [1-(3,4-dihydronaphthalen-2-yl)-5-hydroxy-6-methyl-9,10-dioxo-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate
• SMILES: CC(=O)Oc1ccc2c(c1C1=Cc3ccccc3CC1)C(=O)c1cc(O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C)c(O)c1C2=O
• InChI: InChI=1S/C33H30O10/c1-14-23(43-33-32(40)31(39)28(36)15(2)41-33)13-21-26(27(14)35)29(37)20-10-11-22(42-16(3)34)24(25(20)30(21)38)19-9-8-17-6-4-5-7-18(17)12-19/h4-7,10-13,15,28,31-33,35-36,39-40H,8-9H2,1-3H3/t15-,28+,31+,32+,33-/m0/s1
• InChIKey: IERPQKAYIAPWQY-KFSUFBMOSA-N
• XLogP: 3.09
• TPSA: 159.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.59
LogP ≤ 5	3.09
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dihydronaphthalen-2-yl)-5-hydroxy-6-methyl-9,10-dioxo-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate?

The IUPAC name of [1-(3,4-dihydronaphthalen-2-yl)-5-hydroxy-6-methyl-9,10-dioxo-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate (CID 162913258) is [1-(3,4-dihydronaphthalen-2-yl)-5-hydroxy-6-methyl-9,10-dioxo-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate.

What is the SMILES notation for [1-(3,4-dihydronaphthalen-2-yl)-5-hydroxy-6-methyl-9,10-dioxo-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate?

The canonical SMILES for [1-(3,4-dihydronaphthalen-2-yl)-5-hydroxy-6-methyl-9,10-dioxo-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate is CC(=O)Oc1ccc2c(c1C1=Cc3ccccc3CC1)C(=O)c1cc(O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C)c(O)c1C2=O.

What is the InChIKey of [1-(3,4-dihydronaphthalen-2-yl)-5-hydroxy-6-methyl-9,10-dioxo-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate?

The InChIKey is IERPQKAYIAPWQY-KFSUFBMOSA-N. The full InChI is InChI=1S/C33H30O10/c1-14-23(43-33-32(40)31(39)28(36)15(2)41-33)13-21-26(27(14)35)29(37)20-10-11-22(42-16(3)34)24(25(20)30(21)38)19-9-8-17-6-4-5-7-18(17)12-19/h4-7,10-13,15,28,31-33,35-36,39-40H,8-9H2,1-3H3/t15-,28+,31+,32+,33-/m0/s1.

What are the key properties of [1-(3,4-dihydronaphthalen-2-yl)-5-hydroxy-6-methyl-9,10-dioxo-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate?

[1-(3,4-dihydronaphthalen-2-yl)-5-hydroxy-6-methyl-9,10-dioxo-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate has a molecular weight of 586.59 g/mol, XLogP of 3.09, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3,4-dihydronaphthalen-2-yl)-5-hydroxy-6-methyl-9,10-dioxo-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracen-2-yl] acetate is sourced from PubChem (CID 162913258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).