[(1S,2R,3R,4S)-2-[(Z)-6-bromohex-2-enyl]-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1H-inden-2-yl)prop-1-enyl]-4-fluorocyclopentyl] acetate

C31H46BrFO3Si — CID 58715002

About [(1S,2R,3R,4S)-2-[(Z)-6-bromohex-2-enyl]-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1H-inden-2-yl)prop-1-enyl]-4-fluorocyclopentyl] acetate

[(1S,2R,3R,4S)-2-[(Z)-6-bromohex-2-enyl]-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1H-inden-2-yl)prop-1-enyl]-4-fluorocyclopentyl] acetate (PubChem CID 58715002) has the molecular formula C31H46BrFO3Si and a molecular weight of 593.69 g/mol. Its IUPAC name is [(1S,2R,3R,4S)-2-[(Z)-6-bromohex-2-enyl]-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1H-inden-2-yl)prop-1-enyl]-4-fluorocyclopentyl] acetate.

Molecular Properties

• Compound Name: [(1S,2R,3R,4S)-2-[(Z)-6-bromohex-2-enyl]-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1H-inden-2-yl)prop-1-enyl]-4-fluorocyclopentyl] acetate
• PubChem CID: 58715002
• Molecular Formula: C31H46BrFO3Si
• Molecular Weight: 593.69 g/mol
• Exact Mass: 592.24
• IUPAC Name: [(1S,2R,3R,4S)-2-[(Z)-6-bromohex-2-enyl]-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1H-inden-2-yl)prop-1-enyl]-4-fluorocyclopentyl] acetate
• SMILES: CC(=O)O[C@H]1C[C@H](F)[C@H](/C=C/C(O[Si](C)(C)C(C)(C)C)C2Cc3ccccc3C2)[C@H]1C/C=C\CCCBr
• InChI: InChI=1S/C31H46BrFO3Si/c1-22(34)35-30-21-28(33)26(27(30)15-9-7-8-12-18-32)16-17-29(36-37(5,6)31(2,3)4)25-19-23-13-10-11-14-24(23)20-25/h7,9-11,13-14,16-17,25-30H,8,12,15,18-21H2,1-6H3/b9-7-,17-16+/t26-,27-,28+,29?,30+/m1/s1
• InChIKey: KZNCJXHATXAYNC-JDZNXXABSA-N
• XLogP: 8.38
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.69
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4S)-2-[(Z)-6-bromohex-2-enyl]-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1H-inden-2-yl)prop-1-enyl]-4-fluorocyclopentyl] acetate?

The IUPAC name of [(1S,2R,3R,4S)-2-[(Z)-6-bromohex-2-enyl]-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1H-inden-2-yl)prop-1-enyl]-4-fluorocyclopentyl] acetate (CID 58715002) is [(1S,2R,3R,4S)-2-[(Z)-6-bromohex-2-enyl]-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1H-inden-2-yl)prop-1-enyl]-4-fluorocyclopentyl] acetate.

What is the SMILES notation for [(1S,2R,3R,4S)-2-[(Z)-6-bromohex-2-enyl]-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1H-inden-2-yl)prop-1-enyl]-4-fluorocyclopentyl] acetate?

The canonical SMILES for [(1S,2R,3R,4S)-2-[(Z)-6-bromohex-2-enyl]-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1H-inden-2-yl)prop-1-enyl]-4-fluorocyclopentyl] acetate is CC(=O)O[C@H]1C[C@H](F)[C@H](/C=C/C(O[Si](C)(C)C(C)(C)C)C2Cc3ccccc3C2)[C@H]1C/C=C\CCCBr.

What is the InChIKey of [(1S,2R,3R,4S)-2-[(Z)-6-bromohex-2-enyl]-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1H-inden-2-yl)prop-1-enyl]-4-fluorocyclopentyl] acetate?

The InChIKey is KZNCJXHATXAYNC-JDZNXXABSA-N. The full InChI is InChI=1S/C31H46BrFO3Si/c1-22(34)35-30-21-28(33)26(27(30)15-9-7-8-12-18-32)16-17-29(36-37(5,6)31(2,3)4)25-19-23-13-10-11-14-24(23)20-25/h7,9-11,13-14,16-17,25-30H,8,12,15,18-21H2,1-6H3/b9-7-,17-16+/t26-,27-,28+,29?,30+/m1/s1.

What are the key properties of [(1S,2R,3R,4S)-2-[(Z)-6-bromohex-2-enyl]-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1H-inden-2-yl)prop-1-enyl]-4-fluorocyclopentyl] acetate?

[(1S,2R,3R,4S)-2-[(Z)-6-bromohex-2-enyl]-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1H-inden-2-yl)prop-1-enyl]-4-fluorocyclopentyl] acetate has a molecular weight of 593.69 g/mol, XLogP of 8.38, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3R,4S)-2-[(Z)-6-bromohex-2-enyl]-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1H-inden-2-yl)prop-1-enyl]-4-fluorocyclopentyl] acetate is sourced from PubChem (CID 58715002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).