propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-5-(3-bromophenyl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate

C26H37BrO5 — CID 10369032

About propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-5-(3-bromophenyl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate

propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-5-(3-bromophenyl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate (PubChem CID 10369032) has the molecular formula C26H37BrO5 and a molecular weight of 509.48 g/mol. Its IUPAC name is propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-5-(3-bromophenyl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-5-(3-bromophenyl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
• PubChem CID: 10369032
• Molecular Formula: C26H37BrO5
• Molecular Weight: 509.48 g/mol
• Exact Mass: 508.18
• IUPAC Name: propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-5-(3-bromophenyl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
• SMILES: CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@H](O)CCc2cccc(Br)c2)[C@H](O)C[C@@H]1O
• InChI: InChI=1S/C26H37BrO5/c1-18(2)32-26(31)11-6-4-3-5-10-22-23(25(30)17-24(22)29)15-14-21(28)13-12-19-8-7-9-20(27)16-19/h3,5,7-9,14-16,18,21-25,28-30H,4,6,10-13,17H2,1-2H3/b5-3-,15-14+/t21-,22-,23-,24+,25-/m1/s1
• InChIKey: VGDUBFZGFSYEKB-BMBLLYGXSA-N
• XLogP: 4.72
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.48
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-5-(3-bromophenyl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?

The IUPAC name of propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-5-(3-bromophenyl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate (CID 10369032) is propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-5-(3-bromophenyl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate.

What is the SMILES notation for propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-5-(3-bromophenyl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?

The canonical SMILES for propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-5-(3-bromophenyl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate is CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@H](O)CCc2cccc(Br)c2)[C@H](O)C[C@@H]1O.

What is the InChIKey of propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-5-(3-bromophenyl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?

The InChIKey is VGDUBFZGFSYEKB-BMBLLYGXSA-N. The full InChI is InChI=1S/C26H37BrO5/c1-18(2)32-26(31)11-6-4-3-5-10-22-23(25(30)17-24(22)29)15-14-21(28)13-12-19-8-7-9-20(27)16-19/h3,5,7-9,14-16,18,21-25,28-30H,4,6,10-13,17H2,1-2H3/b5-3-,15-14+/t21-,22-,23-,24+,25-/m1/s1.

What are the key properties of propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-5-(3-bromophenyl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?

propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-5-(3-bromophenyl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate has a molecular weight of 509.48 g/mol, XLogP of 4.72, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-5-(3-bromophenyl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate is sourced from PubChem (CID 10369032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).