(E,3S)-1-[(1R,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2-hydroxyethyl)cyclopentyl]oct-1-en-3-ol

C27H56O4Si2 — CID 101200510

About (E,3S)-1-[(1R,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2-hydroxyethyl)cyclopentyl]oct-1-en-3-ol

(E,3S)-1-[(1R,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2-hydroxyethyl)cyclopentyl]oct-1-en-3-ol (PubChem CID 101200510) has the molecular formula C27H56O4Si2 and a molecular weight of 500.91 g/mol. Its IUPAC name is (E,3S)-1-[(1R,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2-hydroxyethyl)cyclopentyl]oct-1-en-3-ol.

Molecular Properties

• Compound Name: (E,3S)-1-[(1R,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2-hydroxyethyl)cyclopentyl]oct-1-en-3-ol
• PubChem CID: 101200510
• Molecular Formula: C27H56O4Si2
• Molecular Weight: 500.91 g/mol
• Exact Mass: 500.37
• IUPAC Name: (E,3S)-1-[(1R,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2-hydroxyethyl)cyclopentyl]oct-1-en-3-ol
• SMILES: CCCCC[C@H](O)/C=C/[C@@H]1[C@H](CCO)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C27H56O4Si2/c1-12-13-14-15-21(29)16-17-22-23(18-19-28)25(31-33(10,11)27(5,6)7)20-24(22)30-32(8,9)26(2,3)4/h16-17,21-25,28-29H,12-15,18-20H2,1-11H3/b17-16+/t21-,22+,23-,24-,25+/m0/s1
• InChIKey: KZRKSBSRTIVQGB-AZLKOYJCSA-N
• XLogP: 7.28
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.91
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 (E,3S)-1-[(1R,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2-hydroxyethyl)cyclopentyl]oct-1-en-3-ol?

The IUPAC name of (E,3S)-1-[(1R,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2-hydroxyethyl)cyclopentyl]oct-1-en-3-ol (CID 101200510) is (E,3S)-1-[(1R,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2-hydroxyethyl)cyclopentyl]oct-1-en-3-ol.

What is the SMILES notation for (E,3S)-1-[(1R,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2-hydroxyethyl)cyclopentyl]oct-1-en-3-ol?

The canonical SMILES for (E,3S)-1-[(1R,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2-hydroxyethyl)cyclopentyl]oct-1-en-3-ol is CCCCC[C@H](O)/C=C/[C@@H]1[C@H](CCO)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (E,3S)-1-[(1R,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2-hydroxyethyl)cyclopentyl]oct-1-en-3-ol?

The InChIKey is KZRKSBSRTIVQGB-AZLKOYJCSA-N. The full InChI is InChI=1S/C27H56O4Si2/c1-12-13-14-15-21(29)16-17-22-23(18-19-28)25(31-33(10,11)27(5,6)7)20-24(22)30-32(8,9)26(2,3)4/h16-17,21-25,28-29H,12-15,18-20H2,1-11H3/b17-16+/t21-,22+,23-,24-,25+/m0/s1.

What are the key properties of (E,3S)-1-[(1R,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2-hydroxyethyl)cyclopentyl]oct-1-en-3-ol?

(E,3S)-1-[(1R,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2-hydroxyethyl)cyclopentyl]oct-1-en-3-ol has a molecular weight of 500.91 g/mol, XLogP of 7.28, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E,3S)-1-[(1R,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2-hydroxyethyl)cyclopentyl]oct-1-en-3-ol is sourced from PubChem (CID 101200510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).