(1S,2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-prop-2-ynylcyclopentane-1-carbaldehyde

C29H54O3Si2 — CID 10962242

IUPAC(1S,2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-prop-2-ynylcyclopentane-1-carbaldehyde
SMILESC#CC[C@@H]1[C@@H](/C=C/[C@H](CCCCC)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1C=O
InChIInChI=1S/C29H54O3Si2/c1-13-15-16-18-24(31-33(9,10)28(3,4)5)19-20-26-25(17-14-2)23(22-30)21-27(26)32-34(11,12)29(6,7)8/h2,19-20,22-27H,13,15-18,21H2,1,3-12H3/b20-19+/t23-,24+,25+,26-,27-/m1/s1
InChIKeyHRFJCZBNAXBEKM-JWWAYNJZSA-N
MW506.92 g/mol
LogP8.38
Rot. Bonds12

About (1S,2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-prop-2-ynylcyclopentane-1-carbaldehyde

(1S,2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-prop-2-ynylcyclopentane-1-carbaldehyde (PubChem CID 10962242) has the molecular formula C29H54O3Si2 and a molecular weight of 506.92 g/mol. Its IUPAC name is (1S,2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-prop-2-ynylcyclopentane-1-carbaldehyde.

Molecular Properties

Compound Name(1S,2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-prop-2-ynylcyclopentane-1-carbaldehyde
PubChem CID10962242
Molecular FormulaC29H54O3Si2
Molecular Weight506.92 g/mol
Exact Mass506.36
IUPAC Name(1S,2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-prop-2-ynylcyclopentane-1-carbaldehyde
SMILESC#CC[C@@H]1[C@@H](/C=C/[C@H](CCCCC)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1C=O
InChIInChI=1S/C29H54O3Si2/c1-13-15-16-18-24(31-33(9,10)28(3,4)5)19-20-26-25(17-14-2)23(22-30)21-27(26)32-34(11,12)29(6,7)8/h2,19-20,22-27H,13,15-18,21H2,1,3-12H3/b20-19+/t23-,24+,25+,26-,27-/m1/s1
InChIKeyHRFJCZBNAXBEKM-JWWAYNJZSA-N
XLogP8.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.92
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1S,2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-prop-2-ynylcyclopentane-1-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-prop-2-ynylcyclopentane-1-carbaldehyde?
The IUPAC name of (1S,2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-prop-2-ynylcyclopentane-1-carbaldehyde (CID 10962242) is (1S,2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-prop-2-ynylcyclopentane-1-carbaldehyde.
What is the SMILES notation for (1S,2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-prop-2-ynylcyclopentane-1-carbaldehyde?
The canonical SMILES for (1S,2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-prop-2-ynylcyclopentane-1-carbaldehyde is C#CC[C@@H]1[C@@H](/C=C/[C@H](CCCCC)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1C=O.
What is the InChIKey of (1S,2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-prop-2-ynylcyclopentane-1-carbaldehyde?
The InChIKey is HRFJCZBNAXBEKM-JWWAYNJZSA-N. The full InChI is InChI=1S/C29H54O3Si2/c1-13-15-16-18-24(31-33(9,10)28(3,4)5)19-20-26-25(17-14-2)23(22-30)21-27(26)32-34(11,12)29(6,7)8/h2,19-20,22-27H,13,15-18,21H2,1,3-12H3/b20-19+/t23-,24+,25+,26-,27-/m1/s1.
What are the key properties of (1S,2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-prop-2-ynylcyclopentane-1-carbaldehyde?
(1S,2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-prop-2-ynylcyclopentane-1-carbaldehyde has a molecular weight of 506.92 g/mol, XLogP of 8.38, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-prop-2-ynylcyclopentane-1-carbaldehyde is sourced from PubChem (CID 10962242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).