3-[(1S,2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(hydroxymethyl)cyclopentyl]propan-1-ol

C29H60O4Si2 — CID 54049562

IUPAC3-[(1S,2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(hydroxymethyl)cyclopentyl]propan-1-ol
SMILESCCCCC[C@@H](C=C[C@H]1[C@@H](CCCO)[C@@H](CO)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H60O4Si2/c1-12-13-14-16-24(32-34(8,9)28(2,3)4)18-19-26-25(17-15-20-30)23(22-31)21-27(26)33-35(10,11)29(5,6)7/h18-19,23-27,30-31H,12-17,20-22H2,1-11H3/t23-,24+,25+,26+,27-/m1/s1
InChIKeyLRYBVLJJULIECS-NNRJALBFSA-N
MW528.97 g/mol
LogP7.92
Rot. Bonds14

About 3-[(1S,2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(hydroxymethyl)cyclopentyl]propan-1-ol

3-[(1S,2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(hydroxymethyl)cyclopentyl]propan-1-ol (PubChem CID 54049562) has the molecular formula C29H60O4Si2 and a molecular weight of 528.97 g/mol. Its IUPAC name is 3-[(1S,2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(hydroxymethyl)cyclopentyl]propan-1-ol.

Molecular Properties

Compound Name3-[(1S,2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(hydroxymethyl)cyclopentyl]propan-1-ol
PubChem CID54049562
Molecular FormulaC29H60O4Si2
Molecular Weight528.97 g/mol
Exact Mass528.40
IUPAC Name3-[(1S,2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(hydroxymethyl)cyclopentyl]propan-1-ol
SMILESCCCCC[C@@H](C=C[C@H]1[C@@H](CCCO)[C@@H](CO)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H60O4Si2/c1-12-13-14-16-24(32-34(8,9)28(2,3)4)18-19-26-25(17-15-20-30)23(22-31)21-27(26)33-35(10,11)29(5,6)7/h18-19,23-27,30-31H,12-17,20-22H2,1-11H3/t23-,24+,25+,26+,27-/m1/s1
InChIKeyLRYBVLJJULIECS-NNRJALBFSA-N
XLogP7.92
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.97
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(hydroxymethyl)cyclopentyl]propan-1-ol?
The IUPAC name of 3-[(1S,2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(hydroxymethyl)cyclopentyl]propan-1-ol (CID 54049562) is 3-[(1S,2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(hydroxymethyl)cyclopentyl]propan-1-ol.
What is the SMILES notation for 3-[(1S,2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(hydroxymethyl)cyclopentyl]propan-1-ol?
The canonical SMILES for 3-[(1S,2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(hydroxymethyl)cyclopentyl]propan-1-ol is CCCCC[C@@H](C=C[C@H]1[C@@H](CCCO)[C@@H](CO)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 3-[(1S,2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(hydroxymethyl)cyclopentyl]propan-1-ol?
The InChIKey is LRYBVLJJULIECS-NNRJALBFSA-N. The full InChI is InChI=1S/C29H60O4Si2/c1-12-13-14-16-24(32-34(8,9)28(2,3)4)18-19-26-25(17-15-20-30)23(22-31)21-27(26)33-35(10,11)29(5,6)7/h18-19,23-27,30-31H,12-17,20-22H2,1-11H3/t23-,24+,25+,26+,27-/m1/s1.
What are the key properties of 3-[(1S,2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(hydroxymethyl)cyclopentyl]propan-1-ol?
3-[(1S,2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(hydroxymethyl)cyclopentyl]propan-1-ol has a molecular weight of 528.97 g/mol, XLogP of 7.92, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(hydroxymethyl)cyclopentyl]propan-1-ol is sourced from PubChem (CID 54049562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).