1-[(4S,5R)-5-[(4S)-4-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol

C20H40O4Si — CID 134841998

IUPAC1-[(4S,5R)-5-[(4S)-4-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol
SMILESC=CCC(O)[C@@H]1OC(C)(C)O[C@@H]1CCC[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H40O4Si/c1-10-12-16(21)18-17(22-20(6,7)23-18)14-11-13-15(2)24-25(8,9)19(3,4)5/h10,15-18,21H,1,11-14H2,2-9H3/t15-,16?,17+,18-/m0/s1
InChIKeyKKLVWMJHXYTGNO-WOPUZOFWSA-N
MW372.62 g/mol
LogP5.02
Rot. Bonds9

About 1-[(4S,5R)-5-[(4S)-4-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol

1-[(4S,5R)-5-[(4S)-4-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol (PubChem CID 134841998) has the molecular formula C20H40O4Si and a molecular weight of 372.62 g/mol. Its IUPAC name is 1-[(4S,5R)-5-[(4S)-4-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol.

Molecular Properties

Compound Name1-[(4S,5R)-5-[(4S)-4-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol
PubChem CID134841998
Molecular FormulaC20H40O4Si
Molecular Weight372.62 g/mol
Exact Mass372.27
IUPAC Name1-[(4S,5R)-5-[(4S)-4-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol
SMILESC=CCC(O)[C@@H]1OC(C)(C)O[C@@H]1CCC[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H40O4Si/c1-10-12-16(21)18-17(22-20(6,7)23-18)14-11-13-15(2)24-25(8,9)19(3,4)5/h10,15-18,21H,1,11-14H2,2-9H3/t15-,16?,17+,18-/m0/s1
InChIKeyKKLVWMJHXYTGNO-WOPUZOFWSA-N
XLogP5.02
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.62
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]but-3-en-1-ol
CID 11179481
(2R,3R,5S)-5-[(2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-methyloxan-2-yl]-2-ethenyloxolan-3-ol
CID 11268781
(2S)-1-[(4S,6R)-2,2-dimethyl-6-[4-tri(propan-2-yl)silyloxybutyl]-1,3-dioxan-4-yl]pent-4-en-2-ol
CID 11281810
(1R)-1-[(2R,5R)-5-[(1R)-1-tri(propan-2-yl)silyloxytridecyl]oxolan-2-yl]prop-2-en-1-ol
CID 11846081
1-[(4S,5S)-5-[(4S)-4-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol
CID 134841869
tert-butyl-[(2S)-5-[(4S,5S)-5-[(1R)-1-(methoxymethoxy)but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pentan-2-yl]oxy-dimethylsilane
CID 134841870
tert-butyl-[(2S)-5-[(4S,5S)-5-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pentan-2-yl]oxy-dimethylsilane
CID 134841871
tert-butyl-[(2S)-5-[(5S)-5-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pentan-2-yl]oxy-dimethylsilane
CID 134841955
tert-butyl-[(2S)-5-[(4R,5S)-5-[(1R)-1-(methoxymethoxy)but-3-enyl]-2-methyl-1,3-dioxolan-4-yl]pentan-2-yl]oxy-dimethylsilane
CID 134842068
tert-butyl-[(2S)-5-[(4R,5S)-5-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pentan-2-yl]oxy-dimethylsilane
CID 134842437
(6R,8R)-6-methoxy-1-(2-prop-2-enyl-1,3-dioxolan-2-yl)undecane-2,8-diol
CID 134844306
(2R,3S,4S,5S,7R,9R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,9,10-trimethyl-3-propan-2-yloxy-7-tri(propan-2-yl)silyloxyundec-10-ene-4,5-diol
CID 134971558

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5R)-5-[(4S)-4-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol?
The IUPAC name of 1-[(4S,5R)-5-[(4S)-4-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol (CID 134841998) is 1-[(4S,5R)-5-[(4S)-4-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol.
What is the SMILES notation for 1-[(4S,5R)-5-[(4S)-4-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol?
The canonical SMILES for 1-[(4S,5R)-5-[(4S)-4-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol is C=CCC(O)[C@@H]1OC(C)(C)O[C@@H]1CCC[C@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[(4S,5R)-5-[(4S)-4-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol?
The InChIKey is KKLVWMJHXYTGNO-WOPUZOFWSA-N. The full InChI is InChI=1S/C20H40O4Si/c1-10-12-16(21)18-17(22-20(6,7)23-18)14-11-13-15(2)24-25(8,9)19(3,4)5/h10,15-18,21H,1,11-14H2,2-9H3/t15-,16?,17+,18-/m0/s1.
What are the key properties of 1-[(4S,5R)-5-[(4S)-4-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol?
1-[(4S,5R)-5-[(4S)-4-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol has a molecular weight of 372.62 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5R)-5-[(4S)-4-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol is sourced from PubChem (CID 134841998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).