methyl (Z)-7-[(1S,2R,3R,5S)-3,5-bis(trimethylsilyloxy)-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hept-5-en(18O2)oate

C30H60O5Si3 — CID 10603472

About methyl (Z)-7-[(1S,2R,3R,5S)-3,5-bis(trimethylsilyloxy)-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hept-5-en(18O2)oate

methyl (Z)-7-[(1S,2R,3R,5S)-3,5-bis(trimethylsilyloxy)-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hept-5-en(18O2)oate (PubChem CID 10603472) has the molecular formula C30H60O5Si3 and a molecular weight of 589.06 g/mol. Its IUPAC name is methyl (Z)-7-[(1S,2R,3R,5S)-3,5-bis(trimethylsilyloxy)-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hept-5-en(18O2)oate.

Molecular Properties

• Compound Name: methyl (Z)-7-[(1S,2R,3R,5S)-3,5-bis(trimethylsilyloxy)-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hept-5-en(18O2)oate
• PubChem CID: 10603472
• Molecular Formula: C30H60O5Si3
• Molecular Weight: 589.06 g/mol
• Exact Mass: 588.38
• IUPAC Name: methyl (Z)-7-[(1S,2R,3R,5S)-3,5-bis(trimethylsilyloxy)-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hept-5-en(18O2)oate
• SMILES: CCCCC[C@@H](/C=C/[C@@H]1[C@H](C/C=C\CCCC(=[18O])[18O]C)[C@@H](O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C)O[Si](C)(C)C
• InChI: InChI=1S/C30H60O5Si3/c1-12-13-16-19-25(33-36(3,4)5)22-23-27-26(20-17-14-15-18-21-30(31)32-2)28(34-37(6,7)8)24-29(27)35-38(9,10)11/h14,17,22-23,25-29H,12-13,15-16,18-21,24H2,1-11H3/b17-14-,23-22+/t25-,26-,27+,28-,29+/m0/s1/i31+2,32+2
• InChIKey: YVLDQBBNCMCSBI-YTQHPGLVSA-N
• XLogP: 8.71
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.06
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 methyl (Z)-7-[(1S,2R,3R,5S)-3,5-bis(trimethylsilyloxy)-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hept-5-en(18O2)oate?

The IUPAC name of methyl (Z)-7-[(1S,2R,3R,5S)-3,5-bis(trimethylsilyloxy)-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hept-5-en(18O2)oate (CID 10603472) is methyl (Z)-7-[(1S,2R,3R,5S)-3,5-bis(trimethylsilyloxy)-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hept-5-en(18O2)oate.

What is the SMILES notation for methyl (Z)-7-[(1S,2R,3R,5S)-3,5-bis(trimethylsilyloxy)-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hept-5-en(18O2)oate?

The canonical SMILES for methyl (Z)-7-[(1S,2R,3R,5S)-3,5-bis(trimethylsilyloxy)-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hept-5-en(18O2)oate is CCCCC[C@@H](/C=C/[C@@H]1[C@H](C/C=C\CCCC(=[18O])[18O]C)[C@@H](O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C)O[Si](C)(C)C.

What is the InChIKey of methyl (Z)-7-[(1S,2R,3R,5S)-3,5-bis(trimethylsilyloxy)-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hept-5-en(18O2)oate?

The InChIKey is YVLDQBBNCMCSBI-YTQHPGLVSA-N. The full InChI is InChI=1S/C30H60O5Si3/c1-12-13-16-19-25(33-36(3,4)5)22-23-27-26(20-17-14-15-18-21-30(31)32-2)28(34-37(6,7)8)24-29(27)35-38(9,10)11/h14,17,22-23,25-29H,12-13,15-16,18-21,24H2,1-11H3/b17-14-,23-22+/t25-,26-,27+,28-,29+/m0/s1/i31+2,32+2.

What are the key properties of methyl (Z)-7-[(1S,2R,3R,5S)-3,5-bis(trimethylsilyloxy)-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hept-5-en(18O2)oate?

methyl (Z)-7-[(1S,2R,3R,5S)-3,5-bis(trimethylsilyloxy)-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hept-5-en(18O2)oate has a molecular weight of 589.06 g/mol, XLogP of 8.71, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-7-[(1S,2R,3R,5S)-3,5-bis(trimethylsilyloxy)-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hept-5-en(18O2)oate is sourced from PubChem (CID 10603472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).