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

C24H46O7Si2 — CID 102328880

IUPACmethyl 2-[(2R,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-formyl-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](C=O)[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/C24H46O7Si2/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/h15-18,20-22H,12-14H2,1-11H3/t16-,17+,18+,20+,21-,22+/m1/s1
InChIKeyZYNWEACDIJVCOX-FYTAJMSISA-N
MW502.80 g/mol
LogP4.84
Rot. Bonds7

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

methyl 2-[(2R,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-formyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate (PubChem CID 102328880) has the molecular formula C24H46O7Si2 and a molecular weight of 502.80 g/mol. Its IUPAC name is methyl 2-[(2R,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-formyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-formyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate
PubChem CID102328880
Molecular FormulaC24H46O7Si2
Molecular Weight502.80 g/mol
Exact Mass502.28
IUPAC Namemethyl 2-[(2R,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-formyl-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](C=O)[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/C24H46O7Si2/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/h15-18,20-22H,12-14H2,1-11H3/t16-,17+,18+,20+,21-,22+/m1/s1
InChIKeyZYNWEACDIJVCOX-FYTAJMSISA-N
XLogP4.84
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.80
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

CID 24879811
CID 24879811
CID 11316799
CID 11316799
CID 134833656
CID 134833656
CID 134922982
CID 134922982
CID 58242501
CID 58242501
CID 145375798
CID 145375798
CID 157292822
CID 157292822
CID 159236148
CID 159236148
CID 173688445
CID 173688445
CID 173812270
CID 173812270
CID 173812292
CID 173812292
CID 173841783
CID 173841783

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-formyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate?
The IUPAC name of methyl 2-[(2R,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-formyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate (CID 102328880) is methyl 2-[(2R,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-formyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-formyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate?
The canonical SMILES for methyl 2-[(2R,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-formyl-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](C=O)[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-[(2R,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-formyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate?
The InChIKey is ZYNWEACDIJVCOX-FYTAJMSISA-N. The full InChI is InChI=1S/C24H46O7Si2/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/h15-18,20-22H,12-14H2,1-11H3/t16-,17+,18+,20+,21-,22+/m1/s1.
What are the key properties of methyl 2-[(2R,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-formyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate?
methyl 2-[(2R,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-formyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate has a molecular weight of 502.80 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-formyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate is sourced from PubChem (CID 102328880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).