[(2S,3R,6R,8R)-6,8-dihydroxy-2-methyl-1-oxo-1-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]nonan-3-yl] methanesulfonate

C20H29NO8S — CID 11561319

IUPAC[(2S,3R,6R,8R)-6,8-dihydroxy-2-methyl-1-oxo-1-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]nonan-3-yl] methanesulfonate
SMILESC[C@H](C(=O)N1C(=O)OC[C@@H]1c1ccccc1)[C@@H](CC[C@@H](O)C[C@@H](C)O)OS(C)(=O)=O
InChIInChI=1S/C20H29NO8S/c1-13(22)11-16(23)9-10-18(29-30(3,26)27)14(2)19(24)21-17(12-28-20(21)25)15-7-5-4-6-8-15/h4-8,13-14,16-18,22-23H,9-12H2,1-3H3/t13-,14+,16-,17-,18-/m1/s1
InChIKeyJTISEKQCIYZFEP-WTNVTLLGSA-N
MW443.52 g/mol
LogP1.60
Rot. Bonds10

About [(2S,3R,6R,8R)-6,8-dihydroxy-2-methyl-1-oxo-1-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]nonan-3-yl] methanesulfonate

[(2S,3R,6R,8R)-6,8-dihydroxy-2-methyl-1-oxo-1-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]nonan-3-yl] methanesulfonate (PubChem CID 11561319) has the molecular formula C20H29NO8S and a molecular weight of 443.52 g/mol. Its IUPAC name is [(2S,3R,6R,8R)-6,8-dihydroxy-2-methyl-1-oxo-1-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]nonan-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(2S,3R,6R,8R)-6,8-dihydroxy-2-methyl-1-oxo-1-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]nonan-3-yl] methanesulfonate
PubChem CID11561319
Molecular FormulaC20H29NO8S
Molecular Weight443.52 g/mol
Exact Mass443.16
IUPAC Name[(2S,3R,6R,8R)-6,8-dihydroxy-2-methyl-1-oxo-1-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]nonan-3-yl] methanesulfonate
SMILESC[C@H](C(=O)N1C(=O)OC[C@@H]1c1ccccc1)[C@@H](CC[C@@H](O)C[C@@H](C)O)OS(C)(=O)=O
InChIInChI=1S/C20H29NO8S/c1-13(22)11-16(23)9-10-18(29-30(3,26)27)14(2)19(24)21-17(12-28-20(21)25)15-7-5-4-6-8-15/h4-8,13-14,16-18,22-23H,9-12H2,1-3H3/t13-,14+,16-,17-,18-/m1/s1
InChIKeyJTISEKQCIYZFEP-WTNVTLLGSA-N
XLogP1.60
TPSA130.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2S,3R,6R,8R)-6,8-dihydroxy-2-methyl-1-oxo-1-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]nonan-3-yl] methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,6R,8R)-6,8-dihydroxy-2-methyl-1-oxo-1-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]nonan-3-yl] methanesulfonate?
The IUPAC name of [(2S,3R,6R,8R)-6,8-dihydroxy-2-methyl-1-oxo-1-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]nonan-3-yl] methanesulfonate (CID 11561319) is [(2S,3R,6R,8R)-6,8-dihydroxy-2-methyl-1-oxo-1-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]nonan-3-yl] methanesulfonate.
What is the SMILES notation for [(2S,3R,6R,8R)-6,8-dihydroxy-2-methyl-1-oxo-1-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]nonan-3-yl] methanesulfonate?
The canonical SMILES for [(2S,3R,6R,8R)-6,8-dihydroxy-2-methyl-1-oxo-1-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]nonan-3-yl] methanesulfonate is C[C@H](C(=O)N1C(=O)OC[C@@H]1c1ccccc1)[C@@H](CC[C@@H](O)C[C@@H](C)O)OS(C)(=O)=O.
What is the InChIKey of [(2S,3R,6R,8R)-6,8-dihydroxy-2-methyl-1-oxo-1-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]nonan-3-yl] methanesulfonate?
The InChIKey is JTISEKQCIYZFEP-WTNVTLLGSA-N. The full InChI is InChI=1S/C20H29NO8S/c1-13(22)11-16(23)9-10-18(29-30(3,26)27)14(2)19(24)21-17(12-28-20(21)25)15-7-5-4-6-8-15/h4-8,13-14,16-18,22-23H,9-12H2,1-3H3/t13-,14+,16-,17-,18-/m1/s1.
What are the key properties of [(2S,3R,6R,8R)-6,8-dihydroxy-2-methyl-1-oxo-1-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]nonan-3-yl] methanesulfonate?
[(2S,3R,6R,8R)-6,8-dihydroxy-2-methyl-1-oxo-1-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]nonan-3-yl] methanesulfonate has a molecular weight of 443.52 g/mol, XLogP of 1.60, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,6R,8R)-6,8-dihydroxy-2-methyl-1-oxo-1-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]nonan-3-yl] methanesulfonate is sourced from PubChem (CID 11561319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).