(2S,3S,4R,5S,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5,9-bis(methoxymethoxy)-2,4-dimethyldecanal

C22H46O7Si — CID 53236759

IUPAC(2S,3S,4R,5S,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5,9-bis(methoxymethoxy)-2,4-dimethyldecanal
SMILESCOCO[C@H](C)C[C@@H](C[C@H](OCOC)[C@H](C)[C@H](O)C(C)C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H46O7Si/c1-16(13-23)21(24)18(3)20(28-15-26-8)12-19(11-17(2)27-14-25-7)29-30(9,10)22(4,5)6/h13,16-21,24H,11-12,14-15H2,1-10H3/t16?,17-,18+,19+,20+,21-/m1/s1
InChIKeyTYFDTFFOHWNTGF-FTANHRGLSA-N
MW450.69 g/mol
LogP3.99
Rot. Bonds16

About (2S,3S,4R,5S,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5,9-bis(methoxymethoxy)-2,4-dimethyldecanal

(2S,3S,4R,5S,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5,9-bis(methoxymethoxy)-2,4-dimethyldecanal (PubChem CID 53236759) has the molecular formula C22H46O7Si and a molecular weight of 450.69 g/mol. Its IUPAC name is (2S,3S,4R,5S,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5,9-bis(methoxymethoxy)-2,4-dimethyldecanal.

Molecular Properties

Compound Name(2S,3S,4R,5S,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5,9-bis(methoxymethoxy)-2,4-dimethyldecanal
PubChem CID53236759
Molecular FormulaC22H46O7Si
Molecular Weight450.69 g/mol
Exact Mass450.30
IUPAC Name(2S,3S,4R,5S,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5,9-bis(methoxymethoxy)-2,4-dimethyldecanal
SMILESCOCO[C@H](C)C[C@@H](C[C@H](OCOC)[C@H](C)[C@H](O)C(C)C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H46O7Si/c1-16(13-23)21(24)18(3)20(28-15-26-8)12-19(11-17(2)27-14-25-7)29-30(9,10)22(4,5)6/h13,16-21,24H,11-12,14-15H2,1-10H3/t16?,17-,18+,19+,20+,21-/m1/s1
InChIKeyTYFDTFFOHWNTGF-FTANHRGLSA-N
XLogP3.99
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.69
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5,9-bis(methoxymethoxy)-2,4-dimethyldecanal?
The IUPAC name of (2S,3S,4R,5S,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5,9-bis(methoxymethoxy)-2,4-dimethyldecanal (CID 53236759) is (2S,3S,4R,5S,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5,9-bis(methoxymethoxy)-2,4-dimethyldecanal.
What is the SMILES notation for (2S,3S,4R,5S,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5,9-bis(methoxymethoxy)-2,4-dimethyldecanal?
The canonical SMILES for (2S,3S,4R,5S,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5,9-bis(methoxymethoxy)-2,4-dimethyldecanal is COCO[C@H](C)C[C@@H](C[C@H](OCOC)[C@H](C)[C@H](O)C(C)C=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S,3S,4R,5S,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5,9-bis(methoxymethoxy)-2,4-dimethyldecanal?
The InChIKey is TYFDTFFOHWNTGF-FTANHRGLSA-N. The full InChI is InChI=1S/C22H46O7Si/c1-16(13-23)21(24)18(3)20(28-15-26-8)12-19(11-17(2)27-14-25-7)29-30(9,10)22(4,5)6/h13,16-21,24H,11-12,14-15H2,1-10H3/t16?,17-,18+,19+,20+,21-/m1/s1.
What are the key properties of (2S,3S,4R,5S,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5,9-bis(methoxymethoxy)-2,4-dimethyldecanal?
(2S,3S,4R,5S,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5,9-bis(methoxymethoxy)-2,4-dimethyldecanal has a molecular weight of 450.69 g/mol, XLogP of 3.99, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5,9-bis(methoxymethoxy)-2,4-dimethyldecanal is sourced from PubChem (CID 53236759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).