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

C23H44O7Si2 — CID 24879811

IUPACmethyl 2-[(3S,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-6-yl]acetate
SMILESCOC(=O)C[C@H]1CC[C@@H]2OC(=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/C23H44O7Si2/c1-22(2,3)31(8,9)29-19-18-16(13-12-15(27-18)14-17(24)26-7)28-21(25)20(19)30-32(10,11)23(4,5)6/h15-16,18-20H,12-14H2,1-11H3/t15-,16+,18+,19+,20+/m1/s1
InChIKeyZYTXWJNKGSPJKH-JVJLKXRTSA-N
MW488.77 g/mol
LogP4.80
Rot. Bonds6

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

methyl 2-[(3S,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-6-yl]acetate (PubChem CID 24879811) has the molecular formula C23H44O7Si2 and a molecular weight of 488.77 g/mol. Its IUPAC name is methyl 2-[(3S,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-6-yl]acetate
PubChem CID24879811
Molecular FormulaC23H44O7Si2
Molecular Weight488.77 g/mol
Exact Mass488.26
IUPAC Namemethyl 2-[(3S,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-6-yl]acetate
SMILESCOC(=O)C[C@H]1CC[C@@H]2OC(=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/C23H44O7Si2/c1-22(2,3)31(8,9)29-19-18-16(13-12-15(27-18)14-17(24)26-7)28-21(25)20(19)30-32(10,11)23(4,5)6/h15-16,18-20H,12-14H2,1-11H3/t15-,16+,18+,19+,20+/m1/s1
InChIKeyZYTXWJNKGSPJKH-JVJLKXRTSA-N
XLogP4.80
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.77
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-6-yl]acetate?
The IUPAC name of methyl 2-[(3S,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-6-yl]acetate (CID 24879811) is methyl 2-[(3S,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-6-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-6-yl]acetate?
The canonical SMILES for methyl 2-[(3S,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-6-yl]acetate is COC(=O)C[C@H]1CC[C@@H]2OC(=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-[(3S,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-6-yl]acetate?
The InChIKey is ZYTXWJNKGSPJKH-JVJLKXRTSA-N. The full InChI is InChI=1S/C23H44O7Si2/c1-22(2,3)31(8,9)29-19-18-16(13-12-15(27-18)14-17(24)26-7)28-21(25)20(19)30-32(10,11)23(4,5)6/h15-16,18-20H,12-14H2,1-11H3/t15-,16+,18+,19+,20+/m1/s1.
What are the key properties of methyl 2-[(3S,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-6-yl]acetate?
methyl 2-[(3S,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-6-yl]acetate has a molecular weight of 488.77 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-6-yl]acetate is sourced from PubChem (CID 24879811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).