[(3aR,4R,6R,7S,7aR)-3-benzyl-4-fluoro-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] 2-chloroacetate

C23H23ClFNO6 — CID 53341668

IUPAC[(3aR,4R,6R,7S,7aR)-3-benzyl-4-fluoro-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] 2-chloroacetate
SMILESO=C(CCl)O[C@H]1[C@@H]2OC(=O)N(Cc3ccccc3)[C@H]2[C@@H](F)O[C@@H]1COCc1ccccc1
InChIInChI=1S/C23H23ClFNO6/c24-11-18(27)31-20-17(14-29-13-16-9-5-2-6-10-16)30-22(25)19-21(20)32-23(28)26(19)12-15-7-3-1-4-8-15/h1-10,17,19-22H,11-14H2/t17-,19-,20-,21-,22+/m1/s1
InChIKeyYVDGIKCPNXFQBD-FYKMYLNBSA-N
MW463.89 g/mol
LogP3.44
Rot. Bonds8

About [(3aR,4R,6R,7S,7aR)-3-benzyl-4-fluoro-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] 2-chloroacetate

[(3aR,4R,6R,7S,7aR)-3-benzyl-4-fluoro-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] 2-chloroacetate (PubChem CID 53341668) has the molecular formula C23H23ClFNO6 and a molecular weight of 463.89 g/mol. Its IUPAC name is [(3aR,4R,6R,7S,7aR)-3-benzyl-4-fluoro-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] 2-chloroacetate.

Molecular Properties

Compound Name[(3aR,4R,6R,7S,7aR)-3-benzyl-4-fluoro-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] 2-chloroacetate
PubChem CID53341668
Molecular FormulaC23H23ClFNO6
Molecular Weight463.89 g/mol
Exact Mass463.12
IUPAC Name[(3aR,4R,6R,7S,7aR)-3-benzyl-4-fluoro-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] 2-chloroacetate
SMILESO=C(CCl)O[C@H]1[C@@H]2OC(=O)N(Cc3ccccc3)[C@H]2[C@@H](F)O[C@@H]1COCc1ccccc1
InChIInChI=1S/C23H23ClFNO6/c24-11-18(27)31-20-17(14-29-13-16-9-5-2-6-10-16)30-22(25)19-21(20)32-23(28)26(19)12-15-7-3-1-4-8-15/h1-10,17,19-22H,11-14H2/t17-,19-,20-,21-,22+/m1/s1
InChIKeyYVDGIKCPNXFQBD-FYKMYLNBSA-N
XLogP3.44
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.89
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aR,4R,6R,7S,7aR)-3-benzyl-4-fluoro-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] 2-chloroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,7S,7aR)-3-benzyl-4-fluoro-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] 2-chloroacetate?
The IUPAC name of [(3aR,4R,6R,7S,7aR)-3-benzyl-4-fluoro-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] 2-chloroacetate (CID 53341668) is [(3aR,4R,6R,7S,7aR)-3-benzyl-4-fluoro-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] 2-chloroacetate.
What is the SMILES notation for [(3aR,4R,6R,7S,7aR)-3-benzyl-4-fluoro-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] 2-chloroacetate?
The canonical SMILES for [(3aR,4R,6R,7S,7aR)-3-benzyl-4-fluoro-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] 2-chloroacetate is O=C(CCl)O[C@H]1[C@@H]2OC(=O)N(Cc3ccccc3)[C@H]2[C@@H](F)O[C@@H]1COCc1ccccc1.
What is the InChIKey of [(3aR,4R,6R,7S,7aR)-3-benzyl-4-fluoro-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] 2-chloroacetate?
The InChIKey is YVDGIKCPNXFQBD-FYKMYLNBSA-N. The full InChI is InChI=1S/C23H23ClFNO6/c24-11-18(27)31-20-17(14-29-13-16-9-5-2-6-10-16)30-22(25)19-21(20)32-23(28)26(19)12-15-7-3-1-4-8-15/h1-10,17,19-22H,11-14H2/t17-,19-,20-,21-,22+/m1/s1.
What are the key properties of [(3aR,4R,6R,7S,7aR)-3-benzyl-4-fluoro-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] 2-chloroacetate?
[(3aR,4R,6R,7S,7aR)-3-benzyl-4-fluoro-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] 2-chloroacetate has a molecular weight of 463.89 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,7S,7aR)-3-benzyl-4-fluoro-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] 2-chloroacetate is sourced from PubChem (CID 53341668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).