6-acetyl-5,8-dihydroxy-7-methyl-4-[3,4,5-trihydroxy-6-(1-hydroxy-2-pentylcyclohexyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid

C30H40O11 — CID 162841670

About 6-acetyl-5,8-dihydroxy-7-methyl-4-[3,4,5-trihydroxy-6-(1-hydroxy-2-pentylcyclohexyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid

6-acetyl-5,8-dihydroxy-7-methyl-4-[3,4,5-trihydroxy-6-(1-hydroxy-2-pentylcyclohexyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid (PubChem CID 162841670) has the molecular formula C30H40O11 and a molecular weight of 576.64 g/mol. Its IUPAC name is 6-acetyl-5,8-dihydroxy-7-methyl-4-[3,4,5-trihydroxy-6-(1-hydroxy-2-pentylcyclohexyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-acetyl-5,8-dihydroxy-7-methyl-4-[3,4,5-trihydroxy-6-(1-hydroxy-2-pentylcyclohexyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid
• PubChem CID: 162841670
• Molecular Formula: C30H40O11
• Molecular Weight: 576.64 g/mol
• Exact Mass: 576.26
• IUPAC Name: 6-acetyl-5,8-dihydroxy-7-methyl-4-[3,4,5-trihydroxy-6-(1-hydroxy-2-pentylcyclohexyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid
• SMILES: CCCCCC1CCCCC1(O)C1OC(Oc2cc(C(=O)O)cc3c(O)c(C)c(C(C)=O)c(O)c23)C(O)C(O)C1O
• InChI: InChI=1S/C30H40O11/c1-4-5-6-9-17-10-7-8-11-30(17,39)27-25(35)24(34)26(36)29(41-27)40-19-13-16(28(37)38)12-18-21(19)23(33)20(15(3)31)14(2)22(18)32/h12-13,17,24-27,29,32-36,39H,4-11H2,1-3H3,(H,37,38)
• InChIKey: DEKUEXCIRXNTPY-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 194.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.64
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-5,8-dihydroxy-7-methyl-4-[3,4,5-trihydroxy-6-(1-hydroxy-2-pentylcyclohexyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid?

The IUPAC name of 6-acetyl-5,8-dihydroxy-7-methyl-4-[3,4,5-trihydroxy-6-(1-hydroxy-2-pentylcyclohexyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid (CID 162841670) is 6-acetyl-5,8-dihydroxy-7-methyl-4-[3,4,5-trihydroxy-6-(1-hydroxy-2-pentylcyclohexyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid.

What is the SMILES notation for 6-acetyl-5,8-dihydroxy-7-methyl-4-[3,4,5-trihydroxy-6-(1-hydroxy-2-pentylcyclohexyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid?

The canonical SMILES for 6-acetyl-5,8-dihydroxy-7-methyl-4-[3,4,5-trihydroxy-6-(1-hydroxy-2-pentylcyclohexyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid is CCCCCC1CCCCC1(O)C1OC(Oc2cc(C(=O)O)cc3c(O)c(C)c(C(C)=O)c(O)c23)C(O)C(O)C1O.

What is the InChIKey of 6-acetyl-5,8-dihydroxy-7-methyl-4-[3,4,5-trihydroxy-6-(1-hydroxy-2-pentylcyclohexyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid?

The InChIKey is DEKUEXCIRXNTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O11/c1-4-5-6-9-17-10-7-8-11-30(17,39)27-25(35)24(34)26(36)29(41-27)40-19-13-16(28(37)38)12-18-21(19)23(33)20(15(3)31)14(2)22(18)32/h12-13,17,24-27,29,32-36,39H,4-11H2,1-3H3,(H,37,38).

What are the key properties of 6-acetyl-5,8-dihydroxy-7-methyl-4-[3,4,5-trihydroxy-6-(1-hydroxy-2-pentylcyclohexyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid?

6-acetyl-5,8-dihydroxy-7-methyl-4-[3,4,5-trihydroxy-6-(1-hydroxy-2-pentylcyclohexyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid has a molecular weight of 576.64 g/mol, XLogP of 3.15, 9 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-acetyl-5,8-dihydroxy-7-methyl-4-[3,4,5-trihydroxy-6-(1-hydroxy-2-pentylcyclohexyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 162841670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).