1-[[(1R,4R,5R,6R)-2-bromo-6-iodo-4,5-bis(methoxymethoxy)cyclohex-2-en-1-yl]oxymethyl]-4-methoxybenzene

C72H96Br4I4O24 — CID 139039124

About 1-[[(1R,4R,5R,6R)-2-bromo-6-iodo-4,5-bis(methoxymethoxy)cyclohex-2-en-1-yl]oxymethyl]-4-methoxybenzene

1-[[(1R,4R,5R,6R)-2-bromo-6-iodo-4,5-bis(methoxymethoxy)cyclohex-2-en-1-yl]oxymethyl]-4-methoxybenzene (PubChem CID 139039124) has the molecular formula C72H96Br4I4O24 and a molecular weight of 2172.77 g/mol. Its IUPAC name is 1-[[(1R,4R,5R,6R)-2-bromo-6-iodo-4,5-bis(methoxymethoxy)cyclohex-2-en-1-yl]oxymethyl]-4-methoxybenzene.

Molecular Properties

• Compound Name: 1-[[(1R,4R,5R,6R)-2-bromo-6-iodo-4,5-bis(methoxymethoxy)cyclohex-2-en-1-yl]oxymethyl]-4-methoxybenzene
• PubChem CID: 139039124
• Molecular Formula: C72H96Br4I4O24
• Molecular Weight: 2172.77 g/mol
• Exact Mass: 2167.92
• IUPAC Name: 1-[[(1R,4R,5R,6R)-2-bromo-6-iodo-4,5-bis(methoxymethoxy)cyclohex-2-en-1-yl]oxymethyl]-4-methoxybenzene
• SMILES: COCO[C@@H]1[C@H](OCOC)C=C(Br)C(OCc2ccc(OC)cc2)[C@@H]1I.COCO[C@@H]1[C@H](OCOC)C=C(Br)C(OCc2ccc(OC)cc2)[C@@H]1I.COCO[C@@H]1[C@H](OCOC)C=C(Br)C(OCc2ccc(OC)cc2)[C@@H]1I.COCO[C@H]1[C@@H](I)[C@H](OCc2ccc(OC)cc2)C(Br)=C[C@H]1OCOC
• InChI: InChI=1S/4C18H24BrIO6/c4*1-21-10-25-15-8-14(19)17(16(20)18(15)26-11-22-2)24-9-12-4-6-13(23-3)7-5-12/h4*4-8,15-18H,9-11H2,1-3H3/t3*15-,16+,17?,18-;15-,16+,17-,18-/m1111/s1
• InChIKey: OSEWNNGETUCSKI-JULFXRQGSA-N
• XLogP: 14.62
• TPSA: 221.52 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 40
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2172.77
LogP ≤ 5	14.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,4R,5R,6R)-2-bromo-6-iodo-4,5-bis(methoxymethoxy)cyclohex-2-en-1-yl]oxymethyl]-4-methoxybenzene?

The IUPAC name of 1-[[(1R,4R,5R,6R)-2-bromo-6-iodo-4,5-bis(methoxymethoxy)cyclohex-2-en-1-yl]oxymethyl]-4-methoxybenzene (CID 139039124) is 1-[[(1R,4R,5R,6R)-2-bromo-6-iodo-4,5-bis(methoxymethoxy)cyclohex-2-en-1-yl]oxymethyl]-4-methoxybenzene.

What is the SMILES notation for 1-[[(1R,4R,5R,6R)-2-bromo-6-iodo-4,5-bis(methoxymethoxy)cyclohex-2-en-1-yl]oxymethyl]-4-methoxybenzene?

The canonical SMILES for 1-[[(1R,4R,5R,6R)-2-bromo-6-iodo-4,5-bis(methoxymethoxy)cyclohex-2-en-1-yl]oxymethyl]-4-methoxybenzene is COCO[C@@H]1[C@H](OCOC)C=C(Br)C(OCc2ccc(OC)cc2)[C@@H]1I.COCO[C@@H]1[C@H](OCOC)C=C(Br)C(OCc2ccc(OC)cc2)[C@@H]1I.COCO[C@@H]1[C@H](OCOC)C=C(Br)C(OCc2ccc(OC)cc2)[C@@H]1I.COCO[C@H]1[C@@H](I)[C@H](OCc2ccc(OC)cc2)C(Br)=C[C@H]1OCOC.

What is the InChIKey of 1-[[(1R,4R,5R,6R)-2-bromo-6-iodo-4,5-bis(methoxymethoxy)cyclohex-2-en-1-yl]oxymethyl]-4-methoxybenzene?

The InChIKey is OSEWNNGETUCSKI-JULFXRQGSA-N. The full InChI is InChI=1S/4C18H24BrIO6/c4*1-21-10-25-15-8-14(19)17(16(20)18(15)26-11-22-2)24-9-12-4-6-13(23-3)7-5-12/h4*4-8,15-18H,9-11H2,1-3H3/t3*15-,16+,17?,18-;15-,16+,17-,18-/m1111/s1.

What are the key properties of 1-[[(1R,4R,5R,6R)-2-bromo-6-iodo-4,5-bis(methoxymethoxy)cyclohex-2-en-1-yl]oxymethyl]-4-methoxybenzene?

1-[[(1R,4R,5R,6R)-2-bromo-6-iodo-4,5-bis(methoxymethoxy)cyclohex-2-en-1-yl]oxymethyl]-4-methoxybenzene has a molecular weight of 2172.77 g/mol, XLogP of 14.62, 40 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(1R,4R,5R,6R)-2-bromo-6-iodo-4,5-bis(methoxymethoxy)cyclohex-2-en-1-yl]oxymethyl]-4-methoxybenzene is sourced from PubChem (CID 139039124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).