methyl (2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(methoxycarbamoyl)-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5-carboxylate

C23H43NO8Si — CID 54672715

IUPACmethyl (2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(methoxycarbamoyl)-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5-carboxylate
SMILESCCCCC[C@H]1OC(C(=O)NOC)=C(C(=O)OC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)OCOC
InChIInChI=1S/C23H43NO8Si/c1-11-12-13-14-16-23(5,30-15-27-6)19(32-33(9,10)22(2,3)4)17(21(26)28-7)18(31-16)20(25)24-29-8/h16,19H,11-15H2,1-10H3,(H,24,25)/t16-,19-,23+/m1/s1
InChIKeyJNYNGUNSXHXSNY-HFXUHXBXSA-N
MW489.68 g/mol
LogP3.84
Rot. Bonds12

About methyl (2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(methoxycarbamoyl)-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5-carboxylate

methyl (2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(methoxycarbamoyl)-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5-carboxylate (PubChem CID 54672715) has the molecular formula C23H43NO8Si and a molecular weight of 489.68 g/mol. Its IUPAC name is methyl (2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(methoxycarbamoyl)-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(methoxycarbamoyl)-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5-carboxylate
PubChem CID54672715
Molecular FormulaC23H43NO8Si
Molecular Weight489.68 g/mol
Exact Mass489.28
IUPAC Namemethyl (2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(methoxycarbamoyl)-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5-carboxylate
SMILESCCCCC[C@H]1OC(C(=O)NOC)=C(C(=O)OC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)OCOC
InChIInChI=1S/C23H43NO8Si/c1-11-12-13-14-16-23(5,30-15-27-6)19(32-33(9,10)22(2,3)4)17(21(26)28-7)18(31-16)20(25)24-29-8/h16,19H,11-15H2,1-10H3,(H,24,25)/t16-,19-,23+/m1/s1
InChIKeyJNYNGUNSXHXSNY-HFXUHXBXSA-N
XLogP3.84
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.68
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(methoxycarbamoyl)-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(methoxycarbamoyl)-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5-carboxylate?
The IUPAC name of methyl (2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(methoxycarbamoyl)-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5-carboxylate (CID 54672715) is methyl (2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(methoxycarbamoyl)-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5-carboxylate.
What is the SMILES notation for methyl (2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(methoxycarbamoyl)-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5-carboxylate?
The canonical SMILES for methyl (2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(methoxycarbamoyl)-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5-carboxylate is CCCCC[C@H]1OC(C(=O)NOC)=C(C(=O)OC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)OCOC.
What is the InChIKey of methyl (2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(methoxycarbamoyl)-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5-carboxylate?
The InChIKey is JNYNGUNSXHXSNY-HFXUHXBXSA-N. The full InChI is InChI=1S/C23H43NO8Si/c1-11-12-13-14-16-23(5,30-15-27-6)19(32-33(9,10)22(2,3)4)17(21(26)28-7)18(31-16)20(25)24-29-8/h16,19H,11-15H2,1-10H3,(H,24,25)/t16-,19-,23+/m1/s1.
What are the key properties of methyl (2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(methoxycarbamoyl)-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5-carboxylate?
methyl (2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(methoxycarbamoyl)-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5-carboxylate has a molecular weight of 489.68 g/mol, XLogP of 3.84, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(methoxycarbamoyl)-3-(methoxymethoxy)-3-methyl-2-pentyl-2,4-dihydropyran-5-carboxylate is sourced from PubChem (CID 54672715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).