methyl 2-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2R,4R,5S,10R)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4,10-trihydroxy-5-methyldec-8-enyl]oxan-2-yl]acetate

C30H56O9Si — CID 11433272

IUPACmethyl 2-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2R,4R,5S,10R)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4,10-trihydroxy-5-methyldec-8-enyl]oxan-2-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H](C[C@H](O)C[C@@H](O)[C@@H](C)CC/C=C/[C@@H](O)[C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C30H56O9Si/c1-20(12-10-11-13-25(32)27-19-36-30(5,6)38-27)26(33)15-21(31)14-22-16-24(39-40(8,9)29(2,3)4)17-23(37-22)18-28(34)35-7/h11,13,20-27,31-33H,10,12,14-19H2,1-9H3/b13-11+/t20-,21-,22+,23+,24+,25+,26+,27+/m0/s1
InChIKeyIUXSDXGKAFNVTI-JCNYGDBYSA-N
MW588.86 g/mol
LogP4.47
Rot. Bonds14

About methyl 2-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2R,4R,5S,10R)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4,10-trihydroxy-5-methyldec-8-enyl]oxan-2-yl]acetate

methyl 2-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2R,4R,5S,10R)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4,10-trihydroxy-5-methyldec-8-enyl]oxan-2-yl]acetate (PubChem CID 11433272) has the molecular formula C30H56O9Si and a molecular weight of 588.86 g/mol. Its IUPAC name is methyl 2-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2R,4R,5S,10R)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4,10-trihydroxy-5-methyldec-8-enyl]oxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2R,4R,5S,10R)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4,10-trihydroxy-5-methyldec-8-enyl]oxan-2-yl]acetate
PubChem CID11433272
Molecular FormulaC30H56O9Si
Molecular Weight588.86 g/mol
Exact Mass588.37
IUPAC Namemethyl 2-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2R,4R,5S,10R)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4,10-trihydroxy-5-methyldec-8-enyl]oxan-2-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H](C[C@H](O)C[C@@H](O)[C@@H](C)CC/C=C/[C@@H](O)[C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C30H56O9Si/c1-20(12-10-11-13-25(32)27-19-36-30(5,6)38-27)26(33)15-21(31)14-22-16-24(39-40(8,9)29(2,3)4)17-23(37-22)18-28(34)35-7/h11,13,20-27,31-33H,10,12,14-19H2,1-9H3/b13-11+/t20-,21-,22+,23+,24+,25+,26+,27+/m0/s1
InChIKeyIUXSDXGKAFNVTI-JCNYGDBYSA-N
XLogP4.47
TPSA123.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.86
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2R,4R,5S,10R)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4,10-trihydroxy-5-methyldec-8-enyl]oxan-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2R,4R,5S,10R)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4,10-trihydroxy-5-methyldec-8-enyl]oxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2R,4R,5S,10R)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4,10-trihydroxy-5-methyldec-8-enyl]oxan-2-yl]acetate (CID 11433272) is methyl 2-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2R,4R,5S,10R)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4,10-trihydroxy-5-methyldec-8-enyl]oxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2R,4R,5S,10R)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4,10-trihydroxy-5-methyldec-8-enyl]oxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2R,4R,5S,10R)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4,10-trihydroxy-5-methyldec-8-enyl]oxan-2-yl]acetate is COC(=O)C[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H](C[C@H](O)C[C@@H](O)[C@@H](C)CC/C=C/[C@@H](O)[C@H]2COC(C)(C)O2)O1.
What is the InChIKey of methyl 2-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2R,4R,5S,10R)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4,10-trihydroxy-5-methyldec-8-enyl]oxan-2-yl]acetate?
The InChIKey is IUXSDXGKAFNVTI-JCNYGDBYSA-N. The full InChI is InChI=1S/C30H56O9Si/c1-20(12-10-11-13-25(32)27-19-36-30(5,6)38-27)26(33)15-21(31)14-22-16-24(39-40(8,9)29(2,3)4)17-23(37-22)18-28(34)35-7/h11,13,20-27,31-33H,10,12,14-19H2,1-9H3/b13-11+/t20-,21-,22+,23+,24+,25+,26+,27+/m0/s1.
What are the key properties of methyl 2-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2R,4R,5S,10R)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4,10-trihydroxy-5-methyldec-8-enyl]oxan-2-yl]acetate?
methyl 2-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2R,4R,5S,10R)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4,10-trihydroxy-5-methyldec-8-enyl]oxan-2-yl]acetate has a molecular weight of 588.86 g/mol, XLogP of 4.47, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2R,4R,5S,10R)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4,10-trihydroxy-5-methyldec-8-enyl]oxan-2-yl]acetate is sourced from PubChem (CID 11433272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).