methyl (2E,4E)-5-[(2R,3S,6R,8R,9S)-8-[(E)-3-iodobut-2-enyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoate

C22H33IO4 — CID 11547635

About methyl (2E,4E)-5-[(2R,3S,6R,8R,9S)-8-[(E)-3-iodobut-2-enyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoate

methyl (2E,4E)-5-[(2R,3S,6R,8R,9S)-8-[(E)-3-iodobut-2-enyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoate (PubChem CID 11547635) has the molecular formula C22H33IO4 and a molecular weight of 488.41 g/mol. Its IUPAC name is methyl (2E,4E)-5-[(2R,3S,6R,8R,9S)-8-[(E)-3-iodobut-2-enyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoate.

Molecular Properties

• Compound Name: methyl (2E,4E)-5-[(2R,3S,6R,8R,9S)-8-[(E)-3-iodobut-2-enyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoate
• PubChem CID: 11547635
• Molecular Formula: C22H33IO4
• Molecular Weight: 488.41 g/mol
• Exact Mass: 488.14
• IUPAC Name: methyl (2E,4E)-5-[(2R,3S,6R,8R,9S)-8-[(E)-3-iodobut-2-enyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoate
• SMILES: COC(=O)/C=C(C)/C=C/[C@@H]1O[C@@]2(CC[C@@H]1C)CC[C@H](C)[C@@H](C/C=C(\C)I)O2
• InChI: InChI=1S/C22H33IO4/c1-15(14-21(24)25-5)6-8-19-16(2)10-12-22(26-19)13-11-17(3)20(27-22)9-7-18(4)23/h6-8,14,16-17,19-20H,9-13H2,1-5H3/b8-6+,15-14+,18-7+/t16-,17-,19-,20+,22+/m0/s1
• InChIKey: VFOMPWAQTDCSOK-OBSIKYKCSA-N
• XLogP: 5.72
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.41
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', '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 methyl (2E,4E)-5-[(2R,3S,6R,8R,9S)-8-[(E)-3-iodobut-2-enyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoate?

The IUPAC name of methyl (2E,4E)-5-[(2R,3S,6R,8R,9S)-8-[(E)-3-iodobut-2-enyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoate (CID 11547635) is methyl (2E,4E)-5-[(2R,3S,6R,8R,9S)-8-[(E)-3-iodobut-2-enyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoate.

What is the SMILES notation for methyl (2E,4E)-5-[(2R,3S,6R,8R,9S)-8-[(E)-3-iodobut-2-enyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoate?

The canonical SMILES for methyl (2E,4E)-5-[(2R,3S,6R,8R,9S)-8-[(E)-3-iodobut-2-enyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoate is COC(=O)/C=C(C)/C=C/[C@@H]1O[C@@]2(CC[C@@H]1C)CC[C@H](C)[C@@H](C/C=C(\C)I)O2.

What is the InChIKey of methyl (2E,4E)-5-[(2R,3S,6R,8R,9S)-8-[(E)-3-iodobut-2-enyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoate?

The InChIKey is VFOMPWAQTDCSOK-OBSIKYKCSA-N. The full InChI is InChI=1S/C22H33IO4/c1-15(14-21(24)25-5)6-8-19-16(2)10-12-22(26-19)13-11-17(3)20(27-22)9-7-18(4)23/h6-8,14,16-17,19-20H,9-13H2,1-5H3/b8-6+,15-14+,18-7+/t16-,17-,19-,20+,22+/m0/s1.

What are the key properties of methyl (2E,4E)-5-[(2R,3S,6R,8R,9S)-8-[(E)-3-iodobut-2-enyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoate?

methyl (2E,4E)-5-[(2R,3S,6R,8R,9S)-8-[(E)-3-iodobut-2-enyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoate has a molecular weight of 488.41 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,4E)-5-[(2R,3S,6R,8R,9S)-8-[(E)-3-iodobut-2-enyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoate is sourced from PubChem (CID 11547635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).