methyl (E,4R,5S,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-5,9-bis(methoxymethoxy)-4-methyldec-2-enoate

C22H44O7Si — CID 53235980

IUPACmethyl (E,4R,5S,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-5,9-bis(methoxymethoxy)-4-methyldec-2-enoate
SMILESCOCO[C@H](C)C[C@@H](C[C@H](OCOC)[C@H](C)/C=C/C(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H44O7Si/c1-17(11-12-21(23)26-8)20(28-16-25-7)14-19(13-18(2)27-15-24-6)29-30(9,10)22(3,4)5/h11-12,17-20H,13-16H2,1-10H3/b12-11+/t17-,18-,19+,20+/m1/s1
InChIKeyFNLINHJZSWCKAD-JWLJNMLQSA-N
MW448.67 g/mol
LogP4.52
Rot. Bonds15

About methyl (E,4R,5S,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-5,9-bis(methoxymethoxy)-4-methyldec-2-enoate

methyl (E,4R,5S,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-5,9-bis(methoxymethoxy)-4-methyldec-2-enoate (PubChem CID 53235980) has the molecular formula C22H44O7Si and a molecular weight of 448.67 g/mol. Its IUPAC name is methyl (E,4R,5S,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-5,9-bis(methoxymethoxy)-4-methyldec-2-enoate.

Molecular Properties

Compound Namemethyl (E,4R,5S,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-5,9-bis(methoxymethoxy)-4-methyldec-2-enoate
PubChem CID53235980
Molecular FormulaC22H44O7Si
Molecular Weight448.67 g/mol
Exact Mass448.29
IUPAC Namemethyl (E,4R,5S,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-5,9-bis(methoxymethoxy)-4-methyldec-2-enoate
SMILESCOCO[C@H](C)C[C@@H](C[C@H](OCOC)[C@H](C)/C=C/C(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H44O7Si/c1-17(11-12-21(23)26-8)20(28-16-25-7)14-19(13-18(2)27-15-24-6)29-30(9,10)22(3,4)5/h11-12,17-20H,13-16H2,1-10H3/b12-11+/t17-,18-,19+,20+/m1/s1
InChIKeyFNLINHJZSWCKAD-JWLJNMLQSA-N
XLogP4.52
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.67
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E,4R,5S,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-5,9-bis(methoxymethoxy)-4-methyldec-2-enoate?
The IUPAC name of methyl (E,4R,5S,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-5,9-bis(methoxymethoxy)-4-methyldec-2-enoate (CID 53235980) is methyl (E,4R,5S,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-5,9-bis(methoxymethoxy)-4-methyldec-2-enoate.
What is the SMILES notation for methyl (E,4R,5S,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-5,9-bis(methoxymethoxy)-4-methyldec-2-enoate?
The canonical SMILES for methyl (E,4R,5S,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-5,9-bis(methoxymethoxy)-4-methyldec-2-enoate is COCO[C@H](C)C[C@@H](C[C@H](OCOC)[C@H](C)/C=C/C(=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (E,4R,5S,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-5,9-bis(methoxymethoxy)-4-methyldec-2-enoate?
The InChIKey is FNLINHJZSWCKAD-JWLJNMLQSA-N. The full InChI is InChI=1S/C22H44O7Si/c1-17(11-12-21(23)26-8)20(28-16-25-7)14-19(13-18(2)27-15-24-6)29-30(9,10)22(3,4)5/h11-12,17-20H,13-16H2,1-10H3/b12-11+/t17-,18-,19+,20+/m1/s1.
What are the key properties of methyl (E,4R,5S,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-5,9-bis(methoxymethoxy)-4-methyldec-2-enoate?
methyl (E,4R,5S,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-5,9-bis(methoxymethoxy)-4-methyldec-2-enoate has a molecular weight of 448.67 g/mol, XLogP of 4.52, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4R,5S,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-5,9-bis(methoxymethoxy)-4-methyldec-2-enoate is sourced from PubChem (CID 53235980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).