(4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]octanal

C21H42O4Si — CID 10949071

IUPAC(4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]octanal
SMILESCCCC[C@](CCC=O)(O[Si](C)(C)C(C)(C)C)[C@@H]1COC(CC)(CC)O1
InChIInChI=1S/C21H42O4Si/c1-9-12-14-20(15-13-16-22,25-26(7,8)19(4,5)6)18-17-23-21(10-2,11-3)24-18/h16,18H,9-15,17H2,1-8H3/t18-,20+/m0/s1
InChIKeyCBYCJKVLISAVPR-AZUAARDMSA-N
MW386.65 g/mol
LogP5.85
Rot. Bonds11

About (4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]octanal

(4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]octanal (PubChem CID 10949071) has the molecular formula C21H42O4Si and a molecular weight of 386.65 g/mol. Its IUPAC name is (4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]octanal.

Molecular Properties

Compound Name(4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]octanal
PubChem CID10949071
Molecular FormulaC21H42O4Si
Molecular Weight386.65 g/mol
Exact Mass386.29
IUPAC Name(4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]octanal
SMILESCCCC[C@](CCC=O)(O[Si](C)(C)C(C)(C)C)[C@@H]1COC(CC)(CC)O1
InChIInChI=1S/C21H42O4Si/c1-9-12-14-20(15-13-16-22,25-26(7,8)19(4,5)6)18-17-23-21(10-2,11-3)24-18/h16,18H,9-15,17H2,1-8H3/t18-,20+/m0/s1
InChIKeyCBYCJKVLISAVPR-AZUAARDMSA-N
XLogP5.85
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.65
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]octanal with MolForge

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Related Compounds

(2R,4R)-4-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylpentanal
CID 25053807
4-O-[(4R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-oxooctan-4-yl] 1-O-ethyl butanedioate
CID 25135927
4-O-[(4R)-4-[(1S)-1,2-bis(triethylsilyloxy)ethyl]-1-oxooctan-4-yl] 1-O-ethyl butanedioate
CID 102392250
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]butan-2-one
CID 11330018
(7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dioxolan-2-yl)decan-3-one
CID 153499438
(3S,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-tri(propan-2-yl)silyloxypentanal
CID 175882115
(2S,6R,8R,9R)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4R,5R)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolan-4-yl]-2,6,10-trimethylundecan-4-one
CID 11072176
(2S,6R,8R,9R)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4R,5S)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolan-4-yl]-2,6,10-trimethylundecan-4-one
CID 11135851
(4R,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(4S,5S)-2,2-dimethyl-5-(3-oxopropyl)-1,3-dioxolan-4-yl]heptanal
CID 11145860
(2S)-2-[(4R,5S)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyacetaldehyde
CID 11336490
(4S,5R)-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-4-methyl-4-[(2R)-2-methyl-3-oxopentyl]-1,3-dioxolan-2-one
CID 11349294
(2S)-3-[(2S,3S,5R)-5-methoxy-3-triethylsilyloxyoxolan-2-yl]-2-methylpropanal
CID 11381112

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]octanal?
The IUPAC name of (4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]octanal (CID 10949071) is (4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]octanal.
What is the SMILES notation for (4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]octanal?
The canonical SMILES for (4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]octanal is CCCC[C@](CCC=O)(O[Si](C)(C)C(C)(C)C)[C@@H]1COC(CC)(CC)O1.
What is the InChIKey of (4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]octanal?
The InChIKey is CBYCJKVLISAVPR-AZUAARDMSA-N. The full InChI is InChI=1S/C21H42O4Si/c1-9-12-14-20(15-13-16-22,25-26(7,8)19(4,5)6)18-17-23-21(10-2,11-3)24-18/h16,18H,9-15,17H2,1-8H3/t18-,20+/m0/s1.
What are the key properties of (4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]octanal?
(4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]octanal has a molecular weight of 386.65 g/mol, XLogP of 5.85, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]octanal is sourced from PubChem (CID 10949071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).