methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R)-5-[(E,11S)-11-hydroxydodec-5-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate

C26H50O6Si — CID 71816859

IUPACmethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R)-5-[(E,11S)-11-hydroxydodec-5-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate
SMILESCOC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@@H]1CCCC/C=C/CCCC[C@H](C)O
InChIInChI=1S/C26H50O6Si/c1-20(27)18-16-14-12-10-11-13-15-17-19-21-22(31-26(5,6)30-21)23(24(28)29-7)32-33(8,9)25(2,3)4/h10-11,20-23,27H,12-19H2,1-9H3/b11-10+/t20-,21+,22-,23-/m0/s1
InChIKeyQZGRVGLKUMMQBO-HWYROZLCSA-N
MW486.77 g/mol
LogP6.13
Rot. Bonds14

About methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R)-5-[(E,11S)-11-hydroxydodec-5-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate

methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R)-5-[(E,11S)-11-hydroxydodec-5-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate (PubChem CID 71816859) has the molecular formula C26H50O6Si and a molecular weight of 486.77 g/mol. Its IUPAC name is methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R)-5-[(E,11S)-11-hydroxydodec-5-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R)-5-[(E,11S)-11-hydroxydodec-5-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate
PubChem CID71816859
Molecular FormulaC26H50O6Si
Molecular Weight486.77 g/mol
Exact Mass486.34
IUPAC Namemethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R)-5-[(E,11S)-11-hydroxydodec-5-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate
SMILESCOC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@@H]1CCCC/C=C/CCCC[C@H](C)O
InChIInChI=1S/C26H50O6Si/c1-20(27)18-16-14-12-10-11-13-15-17-19-21-22(31-26(5,6)30-21)23(24(28)29-7)32-33(8,9)25(2,3)4/h10-11,20-23,27H,12-19H2,1-9H3/b11-10+/t20-,21+,22-,23-/m0/s1
InChIKeyQZGRVGLKUMMQBO-HWYROZLCSA-N
XLogP6.13
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.77
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R)-5-[(E,11S)-11-hydroxydodec-5-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate with MolForge

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Related Compounds

[6-[6-(tert-Butyldimethylsilanyloxy)hept-1-enyl]-3-(2-methoxyethoxymethoxy) tetrahydropyran-2-yl]-acetic acid
CID 46894825
8-acetyl-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadec-5-enoic acid
CID 57204684
[1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-oxononadecan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 87708887
4-[(Z)-1-hydroxy-2-oxononadec-10-enyl]-1,3-dioxolan-2-one
CID 140256264
methyl 2,2-dimethyl-5-[(3E)-3-methyl-7-(trimethylsilylmethyl)octa-3,7-dienyl]-1,3-dioxolane-4-carboxylate
CID 10893938
1-[(4S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-1-one
CID 11611003
[2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl] (Z)-octadec-9-enoate
CID 45102060
methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R)-5-hex-5-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]acetate
CID 71816825
methyl (4R,5S)-2,2-dimethyl-5-[(3E)-3-methyl-7-(trimethylsilylmethyl)octa-3,7-dienyl]-1,3-dioxolane-4-carboxylate
CID 101933739
(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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R)-5-[(E,11S)-11-hydroxydodec-5-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate?
The IUPAC name of methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R)-5-[(E,11S)-11-hydroxydodec-5-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate (CID 71816859) is methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R)-5-[(E,11S)-11-hydroxydodec-5-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate.
What is the SMILES notation for methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R)-5-[(E,11S)-11-hydroxydodec-5-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate?
The canonical SMILES for methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R)-5-[(E,11S)-11-hydroxydodec-5-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate is COC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@@H]1CCCC/C=C/CCCC[C@H](C)O.
What is the InChIKey of methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R)-5-[(E,11S)-11-hydroxydodec-5-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate?
The InChIKey is QZGRVGLKUMMQBO-HWYROZLCSA-N. The full InChI is InChI=1S/C26H50O6Si/c1-20(27)18-16-14-12-10-11-13-15-17-19-21-22(31-26(5,6)30-21)23(24(28)29-7)32-33(8,9)25(2,3)4/h10-11,20-23,27H,12-19H2,1-9H3/b11-10+/t20-,21+,22-,23-/m0/s1.
What are the key properties of methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R)-5-[(E,11S)-11-hydroxydodec-5-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate?
methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R)-5-[(E,11S)-11-hydroxydodec-5-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate has a molecular weight of 486.77 g/mol, XLogP of 6.13, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R)-5-[(E,11S)-11-hydroxydodec-5-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate is sourced from PubChem (CID 71816859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).