[1-[5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R,2R)-2-[(4-methoxyphenyl)methoxy]cyclopentyl]prop-2-enyl] benzoate

C30H37IO6 — CID 91583617

About [1-[5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R,2R)-2-[(4-methoxyphenyl)methoxy]cyclopentyl]prop-2-enyl] benzoate

[1-[5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R,2R)-2-[(4-methoxyphenyl)methoxy]cyclopentyl]prop-2-enyl] benzoate (PubChem CID 91583617) has the molecular formula C30H37IO6 and a molecular weight of 620.52 g/mol. Its IUPAC name is [1-[5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R,2R)-2-[(4-methoxyphenyl)methoxy]cyclopentyl]prop-2-enyl] benzoate.

Molecular Properties

• Compound Name: [1-[5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R,2R)-2-[(4-methoxyphenyl)methoxy]cyclopentyl]prop-2-enyl] benzoate
• PubChem CID: 91583617
• Molecular Formula: C30H37IO6
• Molecular Weight: 620.52 g/mol
• Exact Mass: 620.16
• IUPAC Name: [1-[5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R,2R)-2-[(4-methoxyphenyl)methoxy]cyclopentyl]prop-2-enyl] benzoate
• SMILES: COc1ccc(CO[C@@H]2CCC[C@@H]2C=CC(OC(=O)c2ccccc2)C2OC(C)(C)OC2CCI)cc1
• InChI: InChI=1S/C30H37IO6/c1-30(2)36-27(18-19-31)28(37-30)26(35-29(32)23-8-5-4-6-9-23)17-14-22-10-7-11-25(22)34-20-21-12-15-24(33-3)16-13-21/h4-6,8-9,12-17,22,25-28H,7,10-11,18-20H2,1-3H3/t22-,25-,26?,27?,28?/m1/s1
• InChIKey: LMOSLNOAEDTDSF-ZKJOBWDHSA-N
• XLogP: 6.51
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.52
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R,2R)-2-[(4-methoxyphenyl)methoxy]cyclopentyl]prop-2-enyl] benzoate?

The IUPAC name of [1-[5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R,2R)-2-[(4-methoxyphenyl)methoxy]cyclopentyl]prop-2-enyl] benzoate (CID 91583617) is [1-[5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R,2R)-2-[(4-methoxyphenyl)methoxy]cyclopentyl]prop-2-enyl] benzoate.

What is the SMILES notation for [1-[5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R,2R)-2-[(4-methoxyphenyl)methoxy]cyclopentyl]prop-2-enyl] benzoate?

The canonical SMILES for [1-[5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R,2R)-2-[(4-methoxyphenyl)methoxy]cyclopentyl]prop-2-enyl] benzoate is COc1ccc(CO[C@@H]2CCC[C@@H]2C=CC(OC(=O)c2ccccc2)C2OC(C)(C)OC2CCI)cc1.

What is the InChIKey of [1-[5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R,2R)-2-[(4-methoxyphenyl)methoxy]cyclopentyl]prop-2-enyl] benzoate?

The InChIKey is LMOSLNOAEDTDSF-ZKJOBWDHSA-N. The full InChI is InChI=1S/C30H37IO6/c1-30(2)36-27(18-19-31)28(37-30)26(35-29(32)23-8-5-4-6-9-23)17-14-22-10-7-11-25(22)34-20-21-12-15-24(33-3)16-13-21/h4-6,8-9,12-17,22,25-28H,7,10-11,18-20H2,1-3H3/t22-,25-,26?,27?,28?/m1/s1.

What are the key properties of [1-[5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R,2R)-2-[(4-methoxyphenyl)methoxy]cyclopentyl]prop-2-enyl] benzoate?

[1-[5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R,2R)-2-[(4-methoxyphenyl)methoxy]cyclopentyl]prop-2-enyl] benzoate has a molecular weight of 620.52 g/mol, XLogP of 6.51, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R,2R)-2-[(4-methoxyphenyl)methoxy]cyclopentyl]prop-2-enyl] benzoate is sourced from PubChem (CID 91583617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).