methyl (E)-6-[(4R,5S)-2-butanoyloxy-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhex-2-enoate

C26H42O6S — CID 22883829

About methyl (E)-6-[(4R,5S)-2-butanoyloxy-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhex-2-enoate

methyl (E)-6-[(4R,5S)-2-butanoyloxy-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhex-2-enoate (PubChem CID 22883829) has the molecular formula C26H42O6S and a molecular weight of 482.68 g/mol. Its IUPAC name is methyl (E)-6-[(4R,5S)-2-butanoyloxy-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhex-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-6-[(4R,5S)-2-butanoyloxy-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhex-2-enoate
• PubChem CID: 22883829
• Molecular Formula: C26H42O6S
• Molecular Weight: 482.68 g/mol
• Exact Mass: 482.27
• IUPAC Name: methyl (E)-6-[(4R,5S)-2-butanoyloxy-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhex-2-enoate
• SMILES: CCCC[C@@H](C)C[C@H](O)/C=C/[C@@H]1C(SCCC/C=C/C(=O)OC)=C(OC(=O)CCC)C[C@H]1O
• InChI: InChI=1S/C26H42O6S/c1-5-7-12-19(3)17-20(27)14-15-21-22(28)18-23(32-25(30)11-6-2)26(21)33-16-10-8-9-13-24(29)31-4/h9,13-15,19-22,27-28H,5-8,10-12,16-18H2,1-4H3/b13-9+,15-14+/t19-,20-,21+,22-/m1/s1
• InChIKey: INRREZVBIGHDNJ-QAJHAZTMSA-N
• XLogP: 5.30
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.68
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-6-[(4R,5S)-2-butanoyloxy-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhex-2-enoate?

The IUPAC name of methyl (E)-6-[(4R,5S)-2-butanoyloxy-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhex-2-enoate (CID 22883829) is methyl (E)-6-[(4R,5S)-2-butanoyloxy-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhex-2-enoate.

What is the SMILES notation for methyl (E)-6-[(4R,5S)-2-butanoyloxy-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhex-2-enoate?

The canonical SMILES for methyl (E)-6-[(4R,5S)-2-butanoyloxy-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhex-2-enoate is CCCC[C@@H](C)C[C@H](O)/C=C/[C@@H]1C(SCCC/C=C/C(=O)OC)=C(OC(=O)CCC)C[C@H]1O.

What is the InChIKey of methyl (E)-6-[(4R,5S)-2-butanoyloxy-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhex-2-enoate?

The InChIKey is INRREZVBIGHDNJ-QAJHAZTMSA-N. The full InChI is InChI=1S/C26H42O6S/c1-5-7-12-19(3)17-20(27)14-15-21-22(28)18-23(32-25(30)11-6-2)26(21)33-16-10-8-9-13-24(29)31-4/h9,13-15,19-22,27-28H,5-8,10-12,16-18H2,1-4H3/b13-9+,15-14+/t19-,20-,21+,22-/m1/s1.

What are the key properties of methyl (E)-6-[(4R,5S)-2-butanoyloxy-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhex-2-enoate?

methyl (E)-6-[(4R,5S)-2-butanoyloxy-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhex-2-enoate has a molecular weight of 482.68 g/mol, XLogP of 5.30, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-6-[(4R,5S)-2-butanoyloxy-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhex-2-enoate is sourced from PubChem (CID 22883829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).