ethyl propanoate;8-hydroxy-5-(hydroxymethyl)-6-[(5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]octane-2,4-dione;molecular hydrogen;hydrate

C31H54O11 — CID 157068163

About ethyl propanoate;8-hydroxy-5-(hydroxymethyl)-6-[(5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]octane-2,4-dione;molecular hydrogen;hydrate

ethyl propanoate;8-hydroxy-5-(hydroxymethyl)-6-[(5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]octane-2,4-dione;molecular hydrogen;hydrate (PubChem CID 157068163) has the molecular formula C31H54O11 and a molecular weight of 602.76 g/mol. Its IUPAC name is ethyl propanoate;8-hydroxy-5-(hydroxymethyl)-6-[(5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]octane-2,4-dione;molecular hydrogen;hydrate.

Molecular Properties

• Compound Name: ethyl propanoate;8-hydroxy-5-(hydroxymethyl)-6-[(5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]octane-2,4-dione;molecular hydrogen;hydrate
• PubChem CID: 157068163
• Molecular Formula: C31H54O11
• Molecular Weight: 602.76 g/mol
• Exact Mass: 602.37
• IUPAC Name: ethyl propanoate;8-hydroxy-5-(hydroxymethyl)-6-[(5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]octane-2,4-dione;molecular hydrogen;hydrate
• SMILES: CC(=O)CC(=O)C(CO)C(CCO)CC1CC(=O)c2c(O)ccc(C)c2C1.CCOC(=O)CC.CCOC(=O)CC.O.[H][H].[H][H]
• InChI: InChI=1S/C21H28O6.2C5H10O2.H2O.2H2/c1-12-3-4-18(25)21-16(12)9-14(10-20(21)27)8-15(5-6-22)17(11-23)19(26)7-13(2)24;2*1-3-5(6)7-4-2;;;/h3-4,14-15,17,22-23,25H,5-11H2,1-2H3;2*3-4H2,1-2H3;1H2;2*1H
• InChIKey: OFLDZAJAUFIXBJ-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 196.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.76
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl propanoate;8-hydroxy-5-(hydroxymethyl)-6-[(5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]octane-2,4-dione;molecular hydrogen;hydrate?

The IUPAC name of ethyl propanoate;8-hydroxy-5-(hydroxymethyl)-6-[(5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]octane-2,4-dione;molecular hydrogen;hydrate (CID 157068163) is ethyl propanoate;8-hydroxy-5-(hydroxymethyl)-6-[(5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]octane-2,4-dione;molecular hydrogen;hydrate.

What is the SMILES notation for ethyl propanoate;8-hydroxy-5-(hydroxymethyl)-6-[(5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]octane-2,4-dione;molecular hydrogen;hydrate?

The canonical SMILES for ethyl propanoate;8-hydroxy-5-(hydroxymethyl)-6-[(5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]octane-2,4-dione;molecular hydrogen;hydrate is CC(=O)CC(=O)C(CO)C(CCO)CC1CC(=O)c2c(O)ccc(C)c2C1.CCOC(=O)CC.CCOC(=O)CC.O.[H][H].[H][H].

What is the InChIKey of ethyl propanoate;8-hydroxy-5-(hydroxymethyl)-6-[(5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]octane-2,4-dione;molecular hydrogen;hydrate?

The InChIKey is OFLDZAJAUFIXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O6.2C5H10O2.H2O.2H2/c1-12-3-4-18(25)21-16(12)9-14(10-20(21)27)8-15(5-6-22)17(11-23)19(26)7-13(2)24;2*1-3-5(6)7-4-2;;;/h3-4,14-15,17,22-23,25H,5-11H2,1-2H3;2*3-4H2,1-2H3;1H2;2*1H.

What are the key properties of ethyl propanoate;8-hydroxy-5-(hydroxymethyl)-6-[(5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]octane-2,4-dione;molecular hydrogen;hydrate?

ethyl propanoate;8-hydroxy-5-(hydroxymethyl)-6-[(5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]octane-2,4-dione;molecular hydrogen;hydrate has a molecular weight of 602.76 g/mol, XLogP of 3.58, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl propanoate;8-hydroxy-5-(hydroxymethyl)-6-[(5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]octane-2,4-dione;molecular hydrogen;hydrate is sourced from PubChem (CID 157068163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).