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

C23H30O9 — CID 71764675

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

methyl (4R,5R)-5-[(2S)-butan-2-yl]-4-[(E,7E)-7-hydroxy-7-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-4-methylidenehept-1-enyl]-2-oxo-1,3-dioxolane-4-carboxylate (PubChem CID 71764675) has the molecular formula C23H30O9 and a molecular weight of 450.48 g/mol. Its IUPAC name is methyl (4R,5R)-5-[(2S)-butan-2-yl]-4-[(E,7E)-7-hydroxy-7-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-4-methylidenehept-1-enyl]-2-oxo-1,3-dioxolane-4-carboxylate.

Molecular Properties

• Compound Name: methyl (4R,5R)-5-[(2S)-butan-2-yl]-4-[(E,7E)-7-hydroxy-7-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-4-methylidenehept-1-enyl]-2-oxo-1,3-dioxolane-4-carboxylate
• PubChem CID: 71764675
• Molecular Formula: C23H30O9
• Molecular Weight: 450.48 g/mol
• Exact Mass: 450.19
• IUPAC Name: methyl (4R,5R)-5-[(2S)-butan-2-yl]-4-[(E,7E)-7-hydroxy-7-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-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)CC/C(O)=C1/C(=O)C[C@@H](C)OC1=O
• InChI: InChI=1S/C23H30O9/c1-6-14(3)19-23(21(27)29-5,32-22(28)31-19)11-7-8-13(2)9-10-16(24)18-17(25)12-15(4)30-20(18)26/h7,11,14-15,19,24H,2,6,8-10,12H2,1,3-5H3/b11-7+,18-16+/t14-,15+,19+,23+/m0/s1
• InChIKey: XEWNNQCCSJZBFH-SIUNILCUSA-N
• XLogP: 3.48
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.48
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 (4R,5R)-5-[(2S)-butan-2-yl]-4-[(E,7E)-7-hydroxy-7-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-4-methylidenehept-1-enyl]-2-oxo-1,3-dioxolane-4-carboxylate?

The IUPAC name of methyl (4R,5R)-5-[(2S)-butan-2-yl]-4-[(E,7E)-7-hydroxy-7-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-4-methylidenehept-1-enyl]-2-oxo-1,3-dioxolane-4-carboxylate (CID 71764675) is methyl (4R,5R)-5-[(2S)-butan-2-yl]-4-[(E,7E)-7-hydroxy-7-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-4-methylidenehept-1-enyl]-2-oxo-1,3-dioxolane-4-carboxylate.

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

The canonical SMILES for methyl (4R,5R)-5-[(2S)-butan-2-yl]-4-[(E,7E)-7-hydroxy-7-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-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)CC/C(O)=C1/C(=O)C[C@@H](C)OC1=O.

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

The InChIKey is XEWNNQCCSJZBFH-SIUNILCUSA-N. The full InChI is InChI=1S/C23H30O9/c1-6-14(3)19-23(21(27)29-5,32-22(28)31-19)11-7-8-13(2)9-10-16(24)18-17(25)12-15(4)30-20(18)26/h7,11,14-15,19,24H,2,6,8-10,12H2,1,3-5H3/b11-7+,18-16+/t14-,15+,19+,23+/m0/s1.

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

methyl (4R,5R)-5-[(2S)-butan-2-yl]-4-[(E,7E)-7-hydroxy-7-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-4-methylidenehept-1-enyl]-2-oxo-1,3-dioxolane-4-carboxylate has a molecular weight of 450.48 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R,5R)-5-[(2S)-butan-2-yl]-4-[(E,7E)-7-hydroxy-7-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-4-methylidenehept-1-enyl]-2-oxo-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 71764675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).