(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,5S)-5-[(2S)-2-hydroxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoic acid

C21H40O6Si — CID 177409359

IUPAC(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,5S)-5-[(2S)-2-hydroxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoic acid
SMILESCCC[C@H](O)C[C@@H]1OC(C)(C)O[C@H]1C=C[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H40O6Si/c1-9-10-15(22)13-18-17(25-21(5,6)26-18)12-11-16(14-19(23)24)27-28(7,8)20(2,3)4/h11-12,15-18,22H,9-10,13-14H2,1-8H3,(H,23,24)/t15-,16+,17-,18-/m0/s1
InChIKeyZXDNWHZZUDLDBI-MHORFTMASA-N
MW416.63 g/mol
LogP4.48
Rot. Bonds10

About (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,5S)-5-[(2S)-2-hydroxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoic acid

(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,5S)-5-[(2S)-2-hydroxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoic acid (PubChem CID 177409359) has the molecular formula C21H40O6Si and a molecular weight of 416.63 g/mol. Its IUPAC name is (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,5S)-5-[(2S)-2-hydroxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoic acid.

Molecular Properties

Compound Name(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,5S)-5-[(2S)-2-hydroxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoic acid
PubChem CID177409359
Molecular FormulaC21H40O6Si
Molecular Weight416.63 g/mol
Exact Mass416.26
IUPAC Name(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,5S)-5-[(2S)-2-hydroxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoic acid
SMILESCCC[C@H](O)C[C@@H]1OC(C)(C)O[C@H]1C=C[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H40O6Si/c1-9-10-15(22)13-18-17(25-21(5,6)26-18)12-11-16(14-19(23)24)27-28(7,8)20(2,3)4/h11-12,15-18,22H,9-10,13-14H2,1-8H3,(H,23,24)/t15-,16+,17-,18-/m0/s1
InChIKeyZXDNWHZZUDLDBI-MHORFTMASA-N
XLogP4.48
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.63
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

[6-[6-(tert-Butyldimethylsilanyloxy)hept-1-enyl]-3-(2-methoxyethoxymethoxy) tetrahydropyran-2-yl]-acetic acid
CID 46894825
[(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]octyl] (4S)-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate
CID 72708010
(3aS,5R,9S,10E,11aS)-9-hydroxy-2,2-dimethyl-5-propyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-7-one
CID 102453448
(3aS,5R,9S,10E,11aS)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-propyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-7-one
CID 135022646
[(2R)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pentan-2-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate
CID 135022818
(3aR,4R,9S,10E,11aS)-9-[tert-butyl(dimethyl)silyl]oxy-4-heptyl-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 135023110
ethyl (E)-3-[(4R,5S)-5-[(2R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)tridecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 138967741
methyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-2-hydroxy-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-6,6-dimethylhept-2-en-4-ynoate
CID 139249722
(3aS,5R,9S,10E,11aS)-9-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-2,2-dimethyl-5-propyl-3a,4,5,8,9,11a-hexahydro-7H-[1,3]dioxolo[4,5-d]oxecin-7-one
CID 165365157
(3S)-3-[(E)-2-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]heptanoic acid
CID 21363981
[(E,1S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-methylidene-10-[(2R,6R)-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]dec-3-enyl] propanoate
CID 59026965
(5Z,10E,12S)-12-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethyl-1,3-dioxolan-4-yl)heptadeca-5,10-dienoic acid
CID 67706617

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,5S)-5-[(2S)-2-hydroxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoic acid?
The IUPAC name of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,5S)-5-[(2S)-2-hydroxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoic acid (CID 177409359) is (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,5S)-5-[(2S)-2-hydroxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoic acid.
What is the SMILES notation for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,5S)-5-[(2S)-2-hydroxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoic acid?
The canonical SMILES for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,5S)-5-[(2S)-2-hydroxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoic acid is CCC[C@H](O)C[C@@H]1OC(C)(C)O[C@H]1C=C[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,5S)-5-[(2S)-2-hydroxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoic acid?
The InChIKey is ZXDNWHZZUDLDBI-MHORFTMASA-N. The full InChI is InChI=1S/C21H40O6Si/c1-9-10-15(22)13-18-17(25-21(5,6)26-18)12-11-16(14-19(23)24)27-28(7,8)20(2,3)4/h11-12,15-18,22H,9-10,13-14H2,1-8H3,(H,23,24)/t15-,16+,17-,18-/m0/s1.
What are the key properties of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,5S)-5-[(2S)-2-hydroxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoic acid?
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,5S)-5-[(2S)-2-hydroxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoic acid has a molecular weight of 416.63 g/mol, XLogP of 4.48, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,5S)-5-[(2S)-2-hydroxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoic acid is sourced from PubChem (CID 177409359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).