[(1S)-1-[(1R,4S)-3-[2,6-bis(methoxymethoxy)-4-pentylphenyl]-4-prop-1-en-2-ylcyclopent-2-en-1-yl]ethoxy]-tert-butyl-dimethylsilane

C31H52O5Si — CID 162414989

About [(1S)-1-[(1R,4S)-3-[2,6-bis(methoxymethoxy)-4-pentylphenyl]-4-prop-1-en-2-ylcyclopent-2-en-1-yl]ethoxy]-tert-butyl-dimethylsilane

[(1S)-1-[(1R,4S)-3-[2,6-bis(methoxymethoxy)-4-pentylphenyl]-4-prop-1-en-2-ylcyclopent-2-en-1-yl]ethoxy]-tert-butyl-dimethylsilane (PubChem CID 162414989) has the molecular formula C31H52O5Si and a molecular weight of 532.84 g/mol. Its IUPAC name is [(1S)-1-[(1R,4S)-3-[2,6-bis(methoxymethoxy)-4-pentylphenyl]-4-prop-1-en-2-ylcyclopent-2-en-1-yl]ethoxy]-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(1S)-1-[(1R,4S)-3-[2,6-bis(methoxymethoxy)-4-pentylphenyl]-4-prop-1-en-2-ylcyclopent-2-en-1-yl]ethoxy]-tert-butyl-dimethylsilane
• PubChem CID: 162414989
• Molecular Formula: C31H52O5Si
• Molecular Weight: 532.84 g/mol
• Exact Mass: 532.36
• IUPAC Name: [(1S)-1-[(1R,4S)-3-[2,6-bis(methoxymethoxy)-4-pentylphenyl]-4-prop-1-en-2-ylcyclopent-2-en-1-yl]ethoxy]-tert-butyl-dimethylsilane
• SMILES: C=C(C)[C@@H]1C[C@@H]([C@H](C)O[Si](C)(C)C(C)(C)C)C=C1c1c(OCOC)cc(CCCCC)cc1OCOC
• InChI: InChI=1S/C31H52O5Si/c1-12-13-14-15-24-16-28(34-20-32-8)30(29(17-24)35-21-33-9)27-19-25(18-26(27)22(2)3)23(4)36-37(10,11)31(5,6)7/h16-17,19,23,25-26H,2,12-15,18,20-21H2,1,3-11H3/t23-,25+,26-/m0/s1
• InChIKey: NLLDDTLGQWKRME-DMDYGQEQSA-N
• XLogP: 8.39
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.84
LogP ≤ 5	8.39
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(1R,4S)-3-[2,6-bis(methoxymethoxy)-4-pentylphenyl]-4-prop-1-en-2-ylcyclopent-2-en-1-yl]ethoxy]-tert-butyl-dimethylsilane?

The IUPAC name of [(1S)-1-[(1R,4S)-3-[2,6-bis(methoxymethoxy)-4-pentylphenyl]-4-prop-1-en-2-ylcyclopent-2-en-1-yl]ethoxy]-tert-butyl-dimethylsilane (CID 162414989) is [(1S)-1-[(1R,4S)-3-[2,6-bis(methoxymethoxy)-4-pentylphenyl]-4-prop-1-en-2-ylcyclopent-2-en-1-yl]ethoxy]-tert-butyl-dimethylsilane.

What is the SMILES notation for [(1S)-1-[(1R,4S)-3-[2,6-bis(methoxymethoxy)-4-pentylphenyl]-4-prop-1-en-2-ylcyclopent-2-en-1-yl]ethoxy]-tert-butyl-dimethylsilane?

The canonical SMILES for [(1S)-1-[(1R,4S)-3-[2,6-bis(methoxymethoxy)-4-pentylphenyl]-4-prop-1-en-2-ylcyclopent-2-en-1-yl]ethoxy]-tert-butyl-dimethylsilane is C=C(C)[C@@H]1C[C@@H]([C@H](C)O[Si](C)(C)C(C)(C)C)C=C1c1c(OCOC)cc(CCCCC)cc1OCOC.

What is the InChIKey of [(1S)-1-[(1R,4S)-3-[2,6-bis(methoxymethoxy)-4-pentylphenyl]-4-prop-1-en-2-ylcyclopent-2-en-1-yl]ethoxy]-tert-butyl-dimethylsilane?

The InChIKey is NLLDDTLGQWKRME-DMDYGQEQSA-N. The full InChI is InChI=1S/C31H52O5Si/c1-12-13-14-15-24-16-28(34-20-32-8)30(29(17-24)35-21-33-9)27-19-25(18-26(27)22(2)3)23(4)36-37(10,11)31(5,6)7/h16-17,19,23,25-26H,2,12-15,18,20-21H2,1,3-11H3/t23-,25+,26-/m0/s1.

What are the key properties of [(1S)-1-[(1R,4S)-3-[2,6-bis(methoxymethoxy)-4-pentylphenyl]-4-prop-1-en-2-ylcyclopent-2-en-1-yl]ethoxy]-tert-butyl-dimethylsilane?

[(1S)-1-[(1R,4S)-3-[2,6-bis(methoxymethoxy)-4-pentylphenyl]-4-prop-1-en-2-ylcyclopent-2-en-1-yl]ethoxy]-tert-butyl-dimethylsilane has a molecular weight of 532.84 g/mol, XLogP of 8.39, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[(1R,4S)-3-[2,6-bis(methoxymethoxy)-4-pentylphenyl]-4-prop-1-en-2-ylcyclopent-2-en-1-yl]ethoxy]-tert-butyl-dimethylsilane is sourced from PubChem (CID 162414989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).