7-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione

C26H28O11 — CID 163114149

About 7-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione

7-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 163114149) has the molecular formula C26H28O11 and a molecular weight of 516.50 g/mol. Its IUPAC name is 7-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: 7-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 163114149
• Molecular Formula: C26H28O11
• Molecular Weight: 516.50 g/mol
• Exact Mass: 516.16
• IUPAC Name: 7-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: CCC1(O)CC(OC2CC(O)C(O)C(C)O2)c2c(O)c3c(c(O)c2C1O)C(=O)c1cccc(O)c1C3=O
• InChI: InChI=1S/C26H28O11/c1-3-26(35)8-13(37-14-7-12(28)20(29)9(2)36-14)16-19(25(26)34)24(33)17-18(23(16)32)22(31)15-10(21(17)30)5-4-6-11(15)27/h4-6,9,12-14,20,25,27-29,32-35H,3,7-8H2,1-2H3
• InChIKey: UTSOTRGYPNPYBB-UHFFFAOYSA-N
• XLogP: 1.07
• TPSA: 194.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	516.50
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione?

The IUPAC name of 7-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 163114149) is 7-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione.

What is the SMILES notation for 7-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione?

The canonical SMILES for 7-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione is CCC1(O)CC(OC2CC(O)C(O)C(C)O2)c2c(O)c3c(c(O)c2C1O)C(=O)c1cccc(O)c1C3=O.

What is the InChIKey of 7-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione?

The InChIKey is UTSOTRGYPNPYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O11/c1-3-26(35)8-13(37-14-7-12(28)20(29)9(2)36-14)16-19(25(26)34)24(33)17-18(23(16)32)22(31)15-10(21(17)30)5-4-6-11(15)27/h4-6,9,12-14,20,25,27-29,32-35H,3,7-8H2,1-2H3.

What are the key properties of 7-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione?

7-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 516.50 g/mol, XLogP of 1.07, 3 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 163114149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).