methyl 2-[(4R,5R,6R)-6-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]acetate

C24H40O7Si — CID 134837500

IUPACmethyl 2-[(4R,5R,6R)-6-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCOC(=O)C[C@H]1OC(C)(C)O[C@@H]([C@@H](OC)[C@H](O[Si](C)(C)C(C)(C)C)c2ccccc2)[C@@H]1O
InChIInChI=1S/C24H40O7Si/c1-23(2,3)32(8,9)31-20(16-13-11-10-12-14-16)22(28-7)21-19(26)17(15-18(25)27-6)29-24(4,5)30-21/h10-14,17,19-22,26H,15H2,1-9H3/t17-,19-,20-,21-,22+/m1/s1
InChIKeyDTLWUYYGVJPFJE-FYKMYLNBSA-N
MW468.66 g/mol
LogP4.21
Rot. Bonds8

About methyl 2-[(4R,5R,6R)-6-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]acetate

methyl 2-[(4R,5R,6R)-6-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]acetate (PubChem CID 134837500) has the molecular formula C24H40O7Si and a molecular weight of 468.66 g/mol. Its IUPAC name is methyl 2-[(4R,5R,6R)-6-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4R,5R,6R)-6-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]acetate
PubChem CID134837500
Molecular FormulaC24H40O7Si
Molecular Weight468.66 g/mol
Exact Mass468.25
IUPAC Namemethyl 2-[(4R,5R,6R)-6-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCOC(=O)C[C@H]1OC(C)(C)O[C@@H]([C@@H](OC)[C@H](O[Si](C)(C)C(C)(C)C)c2ccccc2)[C@@H]1O
InChIInChI=1S/C24H40O7Si/c1-23(2,3)32(8,9)31-20(16-13-11-10-12-14-16)22(28-7)21-19(26)17(15-18(25)27-6)29-24(4,5)30-21/h10-14,17,19-22,26H,15H2,1-9H3/t17-,19-,20-,21-,22+/m1/s1
InChIKeyDTLWUYYGVJPFJE-FYKMYLNBSA-N
XLogP4.21
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.66
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[(4R,5R,6R)-6-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]acetate with MolForge

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Launch Full Analysis

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4R,5R,6R)-6-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The IUPAC name of methyl 2-[(4R,5R,6R)-6-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]acetate (CID 134837500) is methyl 2-[(4R,5R,6R)-6-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for methyl 2-[(4R,5R,6R)-6-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The canonical SMILES for methyl 2-[(4R,5R,6R)-6-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]acetate is COC(=O)C[C@H]1OC(C)(C)O[C@@H]([C@@H](OC)[C@H](O[Si](C)(C)C(C)(C)C)c2ccccc2)[C@@H]1O.
What is the InChIKey of methyl 2-[(4R,5R,6R)-6-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The InChIKey is DTLWUYYGVJPFJE-FYKMYLNBSA-N. The full InChI is InChI=1S/C24H40O7Si/c1-23(2,3)32(8,9)31-20(16-13-11-10-12-14-16)22(28-7)21-19(26)17(15-18(25)27-6)29-24(4,5)30-21/h10-14,17,19-22,26H,15H2,1-9H3/t17-,19-,20-,21-,22+/m1/s1.
What are the key properties of methyl 2-[(4R,5R,6R)-6-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
methyl 2-[(4R,5R,6R)-6-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]acetate has a molecular weight of 468.66 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4R,5R,6R)-6-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 134837500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).