[(1R,2S,3S,4S,5R,6R)-5,6-diacetyloxy-1-methoxy-1-oxo-4-phenylmethoxy-2-(phenylmethoxymethyl)-1λ5-phosphinan-3-yl] acetate

C27H33O10P — CID 23419532

About [(1R,2S,3S,4S,5R,6R)-5,6-diacetyloxy-1-methoxy-1-oxo-4-phenylmethoxy-2-(phenylmethoxymethyl)-1λ5-phosphinan-3-yl] acetate

[(1R,2S,3S,4S,5R,6R)-5,6-diacetyloxy-1-methoxy-1-oxo-4-phenylmethoxy-2-(phenylmethoxymethyl)-1λ5-phosphinan-3-yl] acetate (PubChem CID 23419532) has the molecular formula C27H33O10P and a molecular weight of 548.53 g/mol. Its IUPAC name is [(1R,2S,3S,4S,5R,6R)-5,6-diacetyloxy-1-methoxy-1-oxo-4-phenylmethoxy-2-(phenylmethoxymethyl)-1λ5-phosphinan-3-yl] acetate.

Molecular Properties

• Compound Name: [(1R,2S,3S,4S,5R,6R)-5,6-diacetyloxy-1-methoxy-1-oxo-4-phenylmethoxy-2-(phenylmethoxymethyl)-1λ5-phosphinan-3-yl] acetate
• PubChem CID: 23419532
• Molecular Formula: C27H33O10P
• Molecular Weight: 548.53 g/mol
• Exact Mass: 548.18
• IUPAC Name: [(1R,2S,3S,4S,5R,6R)-5,6-diacetyloxy-1-methoxy-1-oxo-4-phenylmethoxy-2-(phenylmethoxymethyl)-1λ5-phosphinan-3-yl] acetate
• SMILES: CO[P@]1(=O)[C@@H](COCc2ccccc2)[C@@H](OC(C)=O)[C@H](OCc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C27H33O10P/c1-18(28)35-24-23(17-33-15-21-11-7-5-8-12-21)38(31,32-4)27(37-20(3)30)26(36-19(2)29)25(24)34-16-22-13-9-6-10-14-22/h5-14,23-27H,15-17H2,1-4H3/t23-,24+,25-,26+,27+,38+/m0/s1
• InChIKey: JUWWBZNDQQVNQN-YQNFKIKGSA-N
• XLogP: 3.85
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.53
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,4S,5R,6R)-5,6-diacetyloxy-1-methoxy-1-oxo-4-phenylmethoxy-2-(phenylmethoxymethyl)-1λ5-phosphinan-3-yl] acetate?

The IUPAC name of [(1R,2S,3S,4S,5R,6R)-5,6-diacetyloxy-1-methoxy-1-oxo-4-phenylmethoxy-2-(phenylmethoxymethyl)-1λ5-phosphinan-3-yl] acetate (CID 23419532) is [(1R,2S,3S,4S,5R,6R)-5,6-diacetyloxy-1-methoxy-1-oxo-4-phenylmethoxy-2-(phenylmethoxymethyl)-1λ5-phosphinan-3-yl] acetate.

What is the SMILES notation for [(1R,2S,3S,4S,5R,6R)-5,6-diacetyloxy-1-methoxy-1-oxo-4-phenylmethoxy-2-(phenylmethoxymethyl)-1λ5-phosphinan-3-yl] acetate?

The canonical SMILES for [(1R,2S,3S,4S,5R,6R)-5,6-diacetyloxy-1-methoxy-1-oxo-4-phenylmethoxy-2-(phenylmethoxymethyl)-1λ5-phosphinan-3-yl] acetate is CO[P@]1(=O)[C@@H](COCc2ccccc2)[C@@H](OC(C)=O)[C@H](OCc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(1R,2S,3S,4S,5R,6R)-5,6-diacetyloxy-1-methoxy-1-oxo-4-phenylmethoxy-2-(phenylmethoxymethyl)-1λ5-phosphinan-3-yl] acetate?

The InChIKey is JUWWBZNDQQVNQN-YQNFKIKGSA-N. The full InChI is InChI=1S/C27H33O10P/c1-18(28)35-24-23(17-33-15-21-11-7-5-8-12-21)38(31,32-4)27(37-20(3)30)26(36-19(2)29)25(24)34-16-22-13-9-6-10-14-22/h5-14,23-27H,15-17H2,1-4H3/t23-,24+,25-,26+,27+,38+/m0/s1.

What are the key properties of [(1R,2S,3S,4S,5R,6R)-5,6-diacetyloxy-1-methoxy-1-oxo-4-phenylmethoxy-2-(phenylmethoxymethyl)-1λ5-phosphinan-3-yl] acetate?

[(1R,2S,3S,4S,5R,6R)-5,6-diacetyloxy-1-methoxy-1-oxo-4-phenylmethoxy-2-(phenylmethoxymethyl)-1λ5-phosphinan-3-yl] acetate has a molecular weight of 548.53 g/mol, XLogP of 3.85, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,3S,4S,5R,6R)-5,6-diacetyloxy-1-methoxy-1-oxo-4-phenylmethoxy-2-(phenylmethoxymethyl)-1λ5-phosphinan-3-yl] acetate is sourced from PubChem (CID 23419532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).