3-[(1R,2R,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(7-oxooctyl)cyclopentyl]propanal

C28H56O4Si2 — CID 59075699

IUPAC3-[(1R,2R,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(7-oxooctyl)cyclopentyl]propanal
SMILESCC(=O)CCCCCC[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)[C@@H]1CCC=O
InChIInChI=1S/C28H56O4Si2/c1-22(30)17-14-12-13-15-18-23-24(19-16-20-29)26(32-34(10,11)28(5,6)7)21-25(23)31-33(8,9)27(2,3)4/h20,23-26H,12-19,21H2,1-11H3/t23-,24-,25+,26?/m1/s1
InChIKeyZRXUQLGULWPMRE-DYXQDRAXSA-N
MW512.92 g/mol
LogP8.31
Rot. Bonds14

About 3-[(1R,2R,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(7-oxooctyl)cyclopentyl]propanal

3-[(1R,2R,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(7-oxooctyl)cyclopentyl]propanal (PubChem CID 59075699) has the molecular formula C28H56O4Si2 and a molecular weight of 512.92 g/mol. Its IUPAC name is 3-[(1R,2R,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(7-oxooctyl)cyclopentyl]propanal.

Molecular Properties

Compound Name3-[(1R,2R,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(7-oxooctyl)cyclopentyl]propanal
PubChem CID59075699
Molecular FormulaC28H56O4Si2
Molecular Weight512.92 g/mol
Exact Mass512.37
IUPAC Name3-[(1R,2R,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(7-oxooctyl)cyclopentyl]propanal
SMILESCC(=O)CCCCCC[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)[C@@H]1CCC=O
InChIInChI=1S/C28H56O4Si2/c1-22(30)17-14-12-13-15-18-23-24(19-16-20-29)26(32-34(10,11)28(5,6)7)21-25(23)31-33(8,9)27(2,3)4/h20,23-26H,12-19,21H2,1-11H3/t23-,24-,25+,26?/m1/s1
InChIKeyZRXUQLGULWPMRE-DYXQDRAXSA-N
XLogP8.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.92
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

methyl 7-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(3-oxopropyl)cyclopentyl]heptanoate
CID 12016389
methyl 7-[(1R,2R,5S)-2-(4-anilino-4-oxobutyl)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopentyl]heptanoate
CID 59910577
methyl 7-[(1R,2R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(3-hydroxy-4-phenyliminobutyl)cyclopentyl]heptanoate
CID 59910557
methyl (Z)-7-[(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-formylcyclopentyl]hept-5-enoate
CID 11145509
methyl 7-[(1S,2S,3S,5R)-5-acetyloxy-3-(oxan-2-yloxy)-2-(3-oxopropyl)cyclopentyl]heptanoate
CID 22806362
7-[(1S,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-formyl-5-oxocyclopentyl]heptanoic acid
CID 18594733
8-[(1R,2S,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)butyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclopentyl]octanoic acid
CID 90440756
4-[(1R,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybutyl]cyclopentyl]butan-1-ol
CID 102019432
(1R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-5-(4-oxopentyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-carbaldehyde
CID 162048676
[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl] acetate
CID 54211622
methyl 7-[(1R,2S,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)butyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclopentyl]heptanoate
CID 90440754
methyl 7-[(1R,2S,5S)-2-acetyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]heptanoate
CID 58749584

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2R,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(7-oxooctyl)cyclopentyl]propanal?
The IUPAC name of 3-[(1R,2R,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(7-oxooctyl)cyclopentyl]propanal (CID 59075699) is 3-[(1R,2R,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(7-oxooctyl)cyclopentyl]propanal.
What is the SMILES notation for 3-[(1R,2R,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(7-oxooctyl)cyclopentyl]propanal?
The canonical SMILES for 3-[(1R,2R,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(7-oxooctyl)cyclopentyl]propanal is CC(=O)CCCCCC[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)[C@@H]1CCC=O.
What is the InChIKey of 3-[(1R,2R,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(7-oxooctyl)cyclopentyl]propanal?
The InChIKey is ZRXUQLGULWPMRE-DYXQDRAXSA-N. The full InChI is InChI=1S/C28H56O4Si2/c1-22(30)17-14-12-13-15-18-23-24(19-16-20-29)26(32-34(10,11)28(5,6)7)21-25(23)31-33(8,9)27(2,3)4/h20,23-26H,12-19,21H2,1-11H3/t23-,24-,25+,26?/m1/s1.
What are the key properties of 3-[(1R,2R,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(7-oxooctyl)cyclopentyl]propanal?
3-[(1R,2R,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(7-oxooctyl)cyclopentyl]propanal has a molecular weight of 512.92 g/mol, XLogP of 8.31, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(7-oxooctyl)cyclopentyl]propanal is sourced from PubChem (CID 59075699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).