bis([(2S,3R,4R,5E,9S)-3,4-dihydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate);hydrate

C36H54O13 — CID 139120016

About bis([(2S,3R,4R,5E,9S)-3,4-dihydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate);hydrate

bis([(2S,3R,4R,5E,9S)-3,4-dihydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate);hydrate (PubChem CID 139120016) has the molecular formula C36H54O13 and a molecular weight of 694.82 g/mol. Its IUPAC name is bis([(2S,3R,4R,5E,9S)-3,4-dihydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate);hydrate.

Molecular Properties

• Compound Name: bis([(2S,3R,4R,5E,9S)-3,4-dihydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate);hydrate
• PubChem CID: 139120016
• Molecular Formula: C36H54O13
• Molecular Weight: 694.82 g/mol
• Exact Mass: 694.36
• IUPAC Name: bis([(2S,3R,4R,5E,9S)-3,4-dihydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate);hydrate
• SMILES: C/C=C/C=C/C(=O)O[C@H]1CC/C=C/[C@@H](O)[C@@H](O)[C@H](CCC)OC1=O.C/C=C/C=C/C(=O)O[C@H]1CC/C=C/[C@@H](O)[C@@H](O)[C@H](CCC)OC1=O.O
• InChI: InChI=1S/2C18H26O6.H2O/c2*1-3-5-6-12-16(20)23-15-11-8-7-10-13(19)17(21)14(9-4-2)24-18(15)22;/h2*3,5-7,10,12-15,17,19,21H,4,8-9,11H2,1-2H3;1H2/b2*5-3+,10-7+,12-6+;/t2*13-,14+,15+,17-;/m11./s1
• InChIKey: ORQYDEQBZOXROY-SQKTUOQRSA-N
• XLogP: 2.80
• TPSA: 217.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.82
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis([(2S,3R,4R,5E,9S)-3,4-dihydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate);hydrate?

The IUPAC name of bis([(2S,3R,4R,5E,9S)-3,4-dihydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate);hydrate (CID 139120016) is bis([(2S,3R,4R,5E,9S)-3,4-dihydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate);hydrate.

What is the SMILES notation for bis([(2S,3R,4R,5E,9S)-3,4-dihydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate);hydrate?

The canonical SMILES for bis([(2S,3R,4R,5E,9S)-3,4-dihydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate);hydrate is C/C=C/C=C/C(=O)O[C@H]1CC/C=C/[C@@H](O)[C@@H](O)[C@H](CCC)OC1=O.C/C=C/C=C/C(=O)O[C@H]1CC/C=C/[C@@H](O)[C@@H](O)[C@H](CCC)OC1=O.O.

What is the InChIKey of bis([(2S,3R,4R,5E,9S)-3,4-dihydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate);hydrate?

The InChIKey is ORQYDEQBZOXROY-SQKTUOQRSA-N. The full InChI is InChI=1S/2C18H26O6.H2O/c2*1-3-5-6-12-16(20)23-15-11-8-7-10-13(19)17(21)14(9-4-2)24-18(15)22;/h2*3,5-7,10,12-15,17,19,21H,4,8-9,11H2,1-2H3;1H2/b2*5-3+,10-7+,12-6+;/t2*13-,14+,15+,17-;/m11./s1.

What are the key properties of bis([(2S,3R,4R,5E,9S)-3,4-dihydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate);hydrate?

bis([(2S,3R,4R,5E,9S)-3,4-dihydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate);hydrate has a molecular weight of 694.82 g/mol, XLogP of 2.80, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis([(2S,3R,4R,5E,9S)-3,4-dihydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate);hydrate is sourced from PubChem (CID 139120016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).