methyl 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate

C24H48O7Si2 — CID 24879812

IUPACmethyl 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate
SMILESCOC(=O)C[C@H]1CC[C@@H]2O[C@@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O1
InChIInChI=1S/C24H48O7Si2/c1-23(2,3)32(8,9)30-21-18(15-25)29-17-13-12-16(14-19(26)27-7)28-20(17)22(21)31-33(10,11)24(4,5)6/h16-18,20-22,25H,12-15H2,1-11H3/t16-,17+,18+,20+,21-,22+/m1/s1
InChIKeyPHUOELHYVZRRBB-FYTAJMSISA-N
MW504.81 g/mol
LogP4.64
Rot. Bonds7

About methyl 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate

methyl 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate (PubChem CID 24879812) has the molecular formula C24H48O7Si2 and a molecular weight of 504.81 g/mol. Its IUPAC name is methyl 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate
PubChem CID24879812
Molecular FormulaC24H48O7Si2
Molecular Weight504.81 g/mol
Exact Mass504.29
IUPAC Namemethyl 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate
SMILESCOC(=O)C[C@H]1CC[C@@H]2O[C@@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O1
InChIInChI=1S/C24H48O7Si2/c1-23(2,3)32(8,9)30-21-18(15-25)29-17-13-12-16(14-19(26)27-7)28-20(17)22(21)31-33(10,11)24(4,5)6/h16-18,20-22,25H,12-15H2,1-11H3/t16-,17+,18+,20+,21-,22+/m1/s1
InChIKeyPHUOELHYVZRRBB-FYTAJMSISA-N
XLogP4.64
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.81
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate?
The IUPAC name of methyl 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate (CID 24879812) is methyl 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate?
The canonical SMILES for methyl 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate is COC(=O)C[C@H]1CC[C@@H]2O[C@@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O1.
What is the InChIKey of methyl 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate?
The InChIKey is PHUOELHYVZRRBB-FYTAJMSISA-N. The full InChI is InChI=1S/C24H48O7Si2/c1-23(2,3)32(8,9)30-21-18(15-25)29-17-13-12-16(14-19(26)27-7)28-20(17)22(21)31-33(10,11)24(4,5)6/h16-18,20-22,25H,12-15H2,1-11H3/t16-,17+,18+,20+,21-,22+/m1/s1.
What are the key properties of methyl 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate?
methyl 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate has a molecular weight of 504.81 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate is sourced from PubChem (CID 24879812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).