(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(2Z,5Z)-octa-2,5-dienyl]cyclopentane-1-carbaldehyde

C26H50O3Si2 — CID 101166285

About (1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(2Z,5Z)-octa-2,5-dienyl]cyclopentane-1-carbaldehyde

(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(2Z,5Z)-octa-2,5-dienyl]cyclopentane-1-carbaldehyde (PubChem CID 101166285) has the molecular formula C26H50O3Si2 and a molecular weight of 466.86 g/mol. Its IUPAC name is (1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(2Z,5Z)-octa-2,5-dienyl]cyclopentane-1-carbaldehyde.

Molecular Properties

• Compound Name: (1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(2Z,5Z)-octa-2,5-dienyl]cyclopentane-1-carbaldehyde
• PubChem CID: 101166285
• Molecular Formula: C26H50O3Si2
• Molecular Weight: 466.86 g/mol
• Exact Mass: 466.33
• IUPAC Name: (1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(2Z,5Z)-octa-2,5-dienyl]cyclopentane-1-carbaldehyde
• SMILES: CC/C=C\C/C=C\C[C@@H]1[C@H](C=O)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C26H50O3Si2/c1-12-13-14-15-16-17-18-21-22(20-27)24(29-31(10,11)26(5,6)7)19-23(21)28-30(8,9)25(2,3)4/h13-14,16-17,20-24H,12,15,18-19H2,1-11H3/b14-13-,17-16-/t21-,22+,23-,24+/m1/s1
• InChIKey: YVASMVZNFICSKY-DJFRRCJASA-N
• XLogP: 7.90
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.86
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(2Z,5Z)-octa-2,5-dienyl]cyclopentane-1-carbaldehyde?

The IUPAC name of (1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(2Z,5Z)-octa-2,5-dienyl]cyclopentane-1-carbaldehyde (CID 101166285) is (1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(2Z,5Z)-octa-2,5-dienyl]cyclopentane-1-carbaldehyde.

What is the SMILES notation for (1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(2Z,5Z)-octa-2,5-dienyl]cyclopentane-1-carbaldehyde?

The canonical SMILES for (1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(2Z,5Z)-octa-2,5-dienyl]cyclopentane-1-carbaldehyde is CC/C=C\C/C=C\C[C@@H]1[C@H](C=O)[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 (1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(2Z,5Z)-octa-2,5-dienyl]cyclopentane-1-carbaldehyde?

The InChIKey is YVASMVZNFICSKY-DJFRRCJASA-N. The full InChI is InChI=1S/C26H50O3Si2/c1-12-13-14-15-16-17-18-21-22(20-27)24(29-31(10,11)26(5,6)7)19-23(21)28-30(8,9)25(2,3)4/h13-14,16-17,20-24H,12,15,18-19H2,1-11H3/b14-13-,17-16-/t21-,22+,23-,24+/m1/s1.

What are the key properties of (1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(2Z,5Z)-octa-2,5-dienyl]cyclopentane-1-carbaldehyde?

(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(2Z,5Z)-octa-2,5-dienyl]cyclopentane-1-carbaldehyde has a molecular weight of 466.86 g/mol, XLogP of 7.90, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(2Z,5Z)-octa-2,5-dienyl]cyclopentane-1-carbaldehyde is sourced from PubChem (CID 101166285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).