(2R,3aR,6S,7E,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-[[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methyl]-7-methoxyimino-3a,5,6,7a-tetrahydro-3H-furo[3,2-b]pyran-2-carboxylic acid

C26H46N2O9Si — CID 59053176

IUPAC(2R,3aR,6S,7E,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-[[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methyl]-7-methoxyimino-3a,5,6,7a-tetrahydro-3H-furo[3,2-b]pyran-2-carboxylic acid
SMILESCO/N=C1\[C@H]2O[C@@](C[C@H]3COC(C)(C)N3C(=O)OC(C)(C)C)(C(=O)O)C[C@H]2OC[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H46N2O9Si/c1-23(2,3)36-22(31)28-16(14-34-25(28,7)8)12-26(21(29)30)13-17-20(35-26)19(27-32-9)18(15-33-17)37-38(10,11)24(4,5)6/h16-18,20H,12-15H2,1-11H3,(H,29,30)/b27-19-/t16-,17+,18+,20-,26+/m0/s1
InChIKeyYDAIYBXURBUEPC-DRTYAHHNSA-N
MW558.75 g/mol
LogP4.15
Rot. Bonds6

About (2R,3aR,6S,7E,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-[[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methyl]-7-methoxyimino-3a,5,6,7a-tetrahydro-3H-furo[3,2-b]pyran-2-carboxylic acid

(2R,3aR,6S,7E,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-[[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methyl]-7-methoxyimino-3a,5,6,7a-tetrahydro-3H-furo[3,2-b]pyran-2-carboxylic acid (PubChem CID 59053176) has the molecular formula C26H46N2O9Si and a molecular weight of 558.75 g/mol. Its IUPAC name is (2R,3aR,6S,7E,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-[[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methyl]-7-methoxyimino-3a,5,6,7a-tetrahydro-3H-furo[3,2-b]pyran-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3aR,6S,7E,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-[[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methyl]-7-methoxyimino-3a,5,6,7a-tetrahydro-3H-furo[3,2-b]pyran-2-carboxylic acid
PubChem CID59053176
Molecular FormulaC26H46N2O9Si
Molecular Weight558.75 g/mol
Exact Mass558.30
IUPAC Name(2R,3aR,6S,7E,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-[[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methyl]-7-methoxyimino-3a,5,6,7a-tetrahydro-3H-furo[3,2-b]pyran-2-carboxylic acid
SMILESCO/N=C1\[C@H]2O[C@@](C[C@H]3COC(C)(C)N3C(=O)OC(C)(C)C)(C(=O)O)C[C@H]2OC[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H46N2O9Si/c1-23(2,3)36-22(31)28-16(14-34-25(28,7)8)12-26(21(29)30)13-17-20(35-26)19(27-32-9)18(15-33-17)37-38(10,11)24(4,5)6/h16-18,20H,12-15H2,1-11H3,(H,29,30)/b27-19-/t16-,17+,18+,20-,26+/m0/s1
InChIKeyYDAIYBXURBUEPC-DRTYAHHNSA-N
XLogP4.15
TPSA125.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.75
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3aR,6S,7E,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-[[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methyl]-7-methoxyimino-3a,5,6,7a-tetrahydro-3H-furo[3,2-b]pyran-2-carboxylic acid?
The IUPAC name of (2R,3aR,6S,7E,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-[[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methyl]-7-methoxyimino-3a,5,6,7a-tetrahydro-3H-furo[3,2-b]pyran-2-carboxylic acid (CID 59053176) is (2R,3aR,6S,7E,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-[[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methyl]-7-methoxyimino-3a,5,6,7a-tetrahydro-3H-furo[3,2-b]pyran-2-carboxylic acid.
What is the SMILES notation for (2R,3aR,6S,7E,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-[[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methyl]-7-methoxyimino-3a,5,6,7a-tetrahydro-3H-furo[3,2-b]pyran-2-carboxylic acid?
The canonical SMILES for (2R,3aR,6S,7E,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-[[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methyl]-7-methoxyimino-3a,5,6,7a-tetrahydro-3H-furo[3,2-b]pyran-2-carboxylic acid is CO/N=C1\[C@H]2O[C@@](C[C@H]3COC(C)(C)N3C(=O)OC(C)(C)C)(C(=O)O)C[C@H]2OC[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R,3aR,6S,7E,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-[[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methyl]-7-methoxyimino-3a,5,6,7a-tetrahydro-3H-furo[3,2-b]pyran-2-carboxylic acid?
The InChIKey is YDAIYBXURBUEPC-DRTYAHHNSA-N. The full InChI is InChI=1S/C26H46N2O9Si/c1-23(2,3)36-22(31)28-16(14-34-25(28,7)8)12-26(21(29)30)13-17-20(35-26)19(27-32-9)18(15-33-17)37-38(10,11)24(4,5)6/h16-18,20H,12-15H2,1-11H3,(H,29,30)/b27-19-/t16-,17+,18+,20-,26+/m0/s1.
What are the key properties of (2R,3aR,6S,7E,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-[[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methyl]-7-methoxyimino-3a,5,6,7a-tetrahydro-3H-furo[3,2-b]pyran-2-carboxylic acid?
(2R,3aR,6S,7E,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-[[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methyl]-7-methoxyimino-3a,5,6,7a-tetrahydro-3H-furo[3,2-b]pyran-2-carboxylic acid has a molecular weight of 558.75 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,6S,7E,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-[[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methyl]-7-methoxyimino-3a,5,6,7a-tetrahydro-3H-furo[3,2-b]pyran-2-carboxylic acid is sourced from PubChem (CID 59053176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).