3-[6-(ethoxymethyl)-4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,6-dihydroxy-2-methylanthracene-9,10-dione

C29H34O14 — CID 156561622

About 3-[6-(ethoxymethyl)-4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,6-dihydroxy-2-methylanthracene-9,10-dione

3-[6-(ethoxymethyl)-4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,6-dihydroxy-2-methylanthracene-9,10-dione (PubChem CID 156561622) has the molecular formula C29H34O14 and a molecular weight of 606.58 g/mol. Its IUPAC name is 3-[6-(ethoxymethyl)-4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,6-dihydroxy-2-methylanthracene-9,10-dione.

Molecular Properties

• Compound Name: 3-[6-(ethoxymethyl)-4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,6-dihydroxy-2-methylanthracene-9,10-dione
• PubChem CID: 156561622
• Molecular Formula: C29H34O14
• Molecular Weight: 606.58 g/mol
• Exact Mass: 606.19
• IUPAC Name: 3-[6-(ethoxymethyl)-4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,6-dihydroxy-2-methylanthracene-9,10-dione
• SMILES: CCOCC1OC(Oc2cc3c(c(O)c2C)C(=O)c2ccc(O)cc2C3=O)C(OC2OC(C)C(O)C(O)C2O)C(O)C1O
• InChI: InChI=1S/C29H34O14/c1-4-39-9-17-23(35)25(37)27(43-28-26(38)24(36)20(32)11(3)40-28)29(42-17)41-16-8-15-18(19(31)10(16)2)22(34)13-6-5-12(30)7-14(13)21(15)33/h5-8,11,17,20,23-32,35-38H,4,9H2,1-3H3
• InChIKey: RUOLEKXZIFCZKY-UHFFFAOYSA-N
• XLogP: -0.74
• TPSA: 221.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	606.58
LogP ≤ 5	-0.74
H-Bond Donors ≤ 5	7
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 3-[6-(ethoxymethyl)-4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,6-dihydroxy-2-methylanthracene-9,10-dione?

The IUPAC name of 3-[6-(ethoxymethyl)-4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,6-dihydroxy-2-methylanthracene-9,10-dione (CID 156561622) is 3-[6-(ethoxymethyl)-4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,6-dihydroxy-2-methylanthracene-9,10-dione.

What is the SMILES notation for 3-[6-(ethoxymethyl)-4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,6-dihydroxy-2-methylanthracene-9,10-dione?

The canonical SMILES for 3-[6-(ethoxymethyl)-4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,6-dihydroxy-2-methylanthracene-9,10-dione is CCOCC1OC(Oc2cc3c(c(O)c2C)C(=O)c2ccc(O)cc2C3=O)C(OC2OC(C)C(O)C(O)C2O)C(O)C1O.

What is the InChIKey of 3-[6-(ethoxymethyl)-4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,6-dihydroxy-2-methylanthracene-9,10-dione?

The InChIKey is RUOLEKXZIFCZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O14/c1-4-39-9-17-23(35)25(37)27(43-28-26(38)24(36)20(32)11(3)40-28)29(42-17)41-16-8-15-18(19(31)10(16)2)22(34)13-6-5-12(30)7-14(13)21(15)33/h5-8,11,17,20,23-32,35-38H,4,9H2,1-3H3.

What are the key properties of 3-[6-(ethoxymethyl)-4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,6-dihydroxy-2-methylanthracene-9,10-dione?

3-[6-(ethoxymethyl)-4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,6-dihydroxy-2-methylanthracene-9,10-dione has a molecular weight of 606.58 g/mol, XLogP of -0.74, 7 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(ethoxymethyl)-4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,6-dihydroxy-2-methylanthracene-9,10-dione is sourced from PubChem (CID 156561622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).