1-methoxy-2-(methoxymethyl)-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione

C28H32O14 — CID 73046753

About 1-methoxy-2-(methoxymethyl)-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione

1-methoxy-2-(methoxymethyl)-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione (PubChem CID 73046753) has the molecular formula C28H32O14 and a molecular weight of 592.55 g/mol. Its IUPAC name is 1-methoxy-2-(methoxymethyl)-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione.

Molecular Properties

• Compound Name: 1-methoxy-2-(methoxymethyl)-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
• PubChem CID: 73046753
• Molecular Formula: C28H32O14
• Molecular Weight: 592.55 g/mol
• Exact Mass: 592.18
• IUPAC Name: 1-methoxy-2-(methoxymethyl)-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
• SMILES: COCc1c(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)cc2c(c1OC)C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C28H32O14/c1-37-8-14-16(7-13-18(26(14)38-2)20(31)12-6-4-3-5-11(12)19(13)30)41-28-25(36)23(34)22(33)17(42-28)10-40-27-24(35)21(32)15(29)9-39-27/h3-7,15,17,21-25,27-29,32-36H,8-10H2,1-2H3
• InChIKey: NUEGCZCBUUHEIJ-UHFFFAOYSA-N
• XLogP: -1.74
• TPSA: 210.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	592.55
LogP ≤ 5	-1.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-2-(methoxymethyl)-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione?

The IUPAC name of 1-methoxy-2-(methoxymethyl)-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione (CID 73046753) is 1-methoxy-2-(methoxymethyl)-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione.

What is the SMILES notation for 1-methoxy-2-(methoxymethyl)-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione?

The canonical SMILES for 1-methoxy-2-(methoxymethyl)-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione is COCc1c(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)cc2c(c1OC)C(=O)c1ccccc1C2=O.

What is the InChIKey of 1-methoxy-2-(methoxymethyl)-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione?

The InChIKey is NUEGCZCBUUHEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O14/c1-37-8-14-16(7-13-18(26(14)38-2)20(31)12-6-4-3-5-11(12)19(13)30)41-28-25(36)23(34)22(33)17(42-28)10-40-27-24(35)21(32)15(29)9-39-27/h3-7,15,17,21-25,27-29,32-36H,8-10H2,1-2H3.

What are the key properties of 1-methoxy-2-(methoxymethyl)-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione?

1-methoxy-2-(methoxymethyl)-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione has a molecular weight of 592.55 g/mol, XLogP of -1.74, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methoxy-2-(methoxymethyl)-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione is sourced from PubChem (CID 73046753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).