[(3aR,4S,6R,7S,7aR)-3-benzyl-4-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] 2-chloroacetate

C51H54ClNO12 — CID 101404067

About [(3aR,4S,6R,7S,7aR)-3-benzyl-4-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] 2-chloroacetate

[(3aR,4S,6R,7S,7aR)-3-benzyl-4-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] 2-chloroacetate (PubChem CID 101404067) has the molecular formula C51H54ClNO12 and a molecular weight of 908.44 g/mol. Its IUPAC name is [(3aR,4S,6R,7S,7aR)-3-benzyl-4-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-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,4S,6R,7S,7aR)-3-benzyl-4-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] 2-chloroacetate
• PubChem CID: 101404067
• Molecular Formula: C51H54ClNO12
• Molecular Weight: 908.44 g/mol
• Exact Mass: 907.33
• IUPAC Name: [(3aR,4S,6R,7S,7aR)-3-benzyl-4-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] 2-chloroacetate
• SMILES: CO[C@H]1O[C@H](CO[C@H]2O[C@H](COCc3ccccc3)[C@@H](OC(=O)CCl)[C@@H]3OC(=O)N(Cc4ccccc4)[C@@H]23)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C51H54ClNO12/c1-56-50-48(60-32-39-25-15-6-16-26-39)47(59-31-38-23-13-5-14-24-38)44(58-30-37-21-11-4-12-22-37)41(63-50)34-61-49-43-46(65-51(55)53(43)28-35-17-7-2-8-18-35)45(64-42(54)27-52)40(62-49)33-57-29-36-19-9-3-10-20-36/h2-26,40-41,43-50H,27-34H2,1H3/t40-,41-,43-,44-,45-,46-,47+,48-,49+,50+/m1/s1
• InChIKey: MOOXFQAADGPGMW-XXOHLOCGSA-N
• XLogP: 7.61
• TPSA: 129.68 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.44
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6R,7S,7aR)-3-benzyl-4-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-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,4S,6R,7S,7aR)-3-benzyl-4-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] 2-chloroacetate (CID 101404067) is [(3aR,4S,6R,7S,7aR)-3-benzyl-4-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-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,4S,6R,7S,7aR)-3-benzyl-4-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-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,4S,6R,7S,7aR)-3-benzyl-4-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] 2-chloroacetate is CO[C@H]1O[C@H](CO[C@H]2O[C@H](COCc3ccccc3)[C@@H](OC(=O)CCl)[C@@H]3OC(=O)N(Cc4ccccc4)[C@@H]23)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.

What is the InChIKey of [(3aR,4S,6R,7S,7aR)-3-benzyl-4-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] 2-chloroacetate?

The InChIKey is MOOXFQAADGPGMW-XXOHLOCGSA-N. The full InChI is InChI=1S/C51H54ClNO12/c1-56-50-48(60-32-39-25-15-6-16-26-39)47(59-31-38-23-13-5-14-24-38)44(58-30-37-21-11-4-12-22-37)41(63-50)34-61-49-43-46(65-51(55)53(43)28-35-17-7-2-8-18-35)45(64-42(54)27-52)40(62-49)33-57-29-36-19-9-3-10-20-36/h2-26,40-41,43-50H,27-34H2,1H3/t40-,41-,43-,44-,45-,46-,47+,48-,49+,50+/m1/s1.

What are the key properties of [(3aR,4S,6R,7S,7aR)-3-benzyl-4-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] 2-chloroacetate?

[(3aR,4S,6R,7S,7aR)-3-benzyl-4-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-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 908.44 g/mol, XLogP of 7.61, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4S,6R,7S,7aR)-3-benzyl-4-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-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 101404067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).