methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E)-7-(2,6-dioxocyclohexylidene)-7-hydroxy-4-methylidenehept-1-enyl]-2-oxo-1,3-dioxolane-4-carboxylate

C23H30O8 — CID 165368423

About methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E)-7-(2,6-dioxocyclohexylidene)-7-hydroxy-4-methylidenehept-1-enyl]-2-oxo-1,3-dioxolane-4-carboxylate

methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E)-7-(2,6-dioxocyclohexylidene)-7-hydroxy-4-methylidenehept-1-enyl]-2-oxo-1,3-dioxolane-4-carboxylate (PubChem CID 165368423) has the molecular formula C23H30O8 and a molecular weight of 434.49 g/mol. Its IUPAC name is methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E)-7-(2,6-dioxocyclohexylidene)-7-hydroxy-4-methylidenehept-1-enyl]-2-oxo-1,3-dioxolane-4-carboxylate.

Molecular Properties

• Compound Name: methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E)-7-(2,6-dioxocyclohexylidene)-7-hydroxy-4-methylidenehept-1-enyl]-2-oxo-1,3-dioxolane-4-carboxylate
• PubChem CID: 165368423
• Molecular Formula: C23H30O8
• Molecular Weight: 434.49 g/mol
• Exact Mass: 434.19
• IUPAC Name: methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E)-7-(2,6-dioxocyclohexylidene)-7-hydroxy-4-methylidenehept-1-enyl]-2-oxo-1,3-dioxolane-4-carboxylate
• SMILES: C=C(C/C=C/[C@]1(C(=O)OC)OC(=O)O[C@@H]1[C@@H](C)CC)CCC(O)=C1C(=O)CCCC1=O
• InChI: InChI=1S/C23H30O8/c1-5-15(3)20-23(21(27)29-4,31-22(28)30-20)13-7-8-14(2)11-12-18(26)19-16(24)9-6-10-17(19)25/h7,13,15,20,26H,2,5-6,8-12H2,1,3-4H3/b13-7+/t15-,20+,23-/m0/s1
• InChIKey: GTTGPVZFUGZYJA-CUDJXBHKSA-N
• XLogP: 3.90
• TPSA: 116.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.49
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E)-7-(2,6-dioxocyclohexylidene)-7-hydroxy-4-methylidenehept-1-enyl]-2-oxo-1,3-dioxolane-4-carboxylate?

The IUPAC name of methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E)-7-(2,6-dioxocyclohexylidene)-7-hydroxy-4-methylidenehept-1-enyl]-2-oxo-1,3-dioxolane-4-carboxylate (CID 165368423) is methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E)-7-(2,6-dioxocyclohexylidene)-7-hydroxy-4-methylidenehept-1-enyl]-2-oxo-1,3-dioxolane-4-carboxylate.

What is the SMILES notation for methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E)-7-(2,6-dioxocyclohexylidene)-7-hydroxy-4-methylidenehept-1-enyl]-2-oxo-1,3-dioxolane-4-carboxylate?

The canonical SMILES for methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E)-7-(2,6-dioxocyclohexylidene)-7-hydroxy-4-methylidenehept-1-enyl]-2-oxo-1,3-dioxolane-4-carboxylate is C=C(C/C=C/[C@]1(C(=O)OC)OC(=O)O[C@@H]1[C@@H](C)CC)CCC(O)=C1C(=O)CCCC1=O.

What is the InChIKey of methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E)-7-(2,6-dioxocyclohexylidene)-7-hydroxy-4-methylidenehept-1-enyl]-2-oxo-1,3-dioxolane-4-carboxylate?

The InChIKey is GTTGPVZFUGZYJA-CUDJXBHKSA-N. The full InChI is InChI=1S/C23H30O8/c1-5-15(3)20-23(21(27)29-4,31-22(28)30-20)13-7-8-14(2)11-12-18(26)19-16(24)9-6-10-17(19)25/h7,13,15,20,26H,2,5-6,8-12H2,1,3-4H3/b13-7+/t15-,20+,23-/m0/s1.

What are the key properties of methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E)-7-(2,6-dioxocyclohexylidene)-7-hydroxy-4-methylidenehept-1-enyl]-2-oxo-1,3-dioxolane-4-carboxylate?

methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E)-7-(2,6-dioxocyclohexylidene)-7-hydroxy-4-methylidenehept-1-enyl]-2-oxo-1,3-dioxolane-4-carboxylate has a molecular weight of 434.49 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E)-7-(2,6-dioxocyclohexylidene)-7-hydroxy-4-methylidenehept-1-enyl]-2-oxo-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 165368423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).