[(3S,6R)-6-bis(phenylmethoxy)phosphoryloxy-2-methylidene-4-(phenylmethoxymethoxy)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate

C32H33F3NO10P — CID 134831975

About [(3S,6R)-6-bis(phenylmethoxy)phosphoryloxy-2-methylidene-4-(phenylmethoxymethoxy)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate

[(3S,6R)-6-bis(phenylmethoxy)phosphoryloxy-2-methylidene-4-(phenylmethoxymethoxy)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate (PubChem CID 134831975) has the molecular formula C32H33F3NO10P and a molecular weight of 679.58 g/mol. Its IUPAC name is [(3S,6R)-6-bis(phenylmethoxy)phosphoryloxy-2-methylidene-4-(phenylmethoxymethoxy)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(3S,6R)-6-bis(phenylmethoxy)phosphoryloxy-2-methylidene-4-(phenylmethoxymethoxy)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
• PubChem CID: 134831975
• Molecular Formula: C32H33F3NO10P
• Molecular Weight: 679.58 g/mol
• Exact Mass: 679.18
• IUPAC Name: [(3S,6R)-6-bis(phenylmethoxy)phosphoryloxy-2-methylidene-4-(phenylmethoxymethoxy)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
• SMILES: C=C1O[C@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)C(NC(=O)C(F)(F)F)C(OCOCc2ccccc2)[C@@H]1OC(C)=O
• InChI: InChI=1S/C32H33F3NO10P/c1-22-28(45-23(2)37)29(41-21-40-18-24-12-6-3-7-13-24)27(36-31(38)32(33,34)35)30(44-22)46-47(39,42-19-25-14-8-4-9-15-25)43-20-26-16-10-5-11-17-26/h3-17,27-30H,1,18-21H2,2H3,(H,36,38)/t27?,28-,29?,30-/m1/s1
• InChIKey: SPQAMHLKAHJWQX-NJYYWGPDSA-N
• XLogP: 5.95
• TPSA: 127.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.58
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-bis(phenylmethoxy)phosphoryloxy-2-methylidene-4-(phenylmethoxymethoxy)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate?

The IUPAC name of [(3S,6R)-6-bis(phenylmethoxy)phosphoryloxy-2-methylidene-4-(phenylmethoxymethoxy)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate (CID 134831975) is [(3S,6R)-6-bis(phenylmethoxy)phosphoryloxy-2-methylidene-4-(phenylmethoxymethoxy)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate.

What is the SMILES notation for [(3S,6R)-6-bis(phenylmethoxy)phosphoryloxy-2-methylidene-4-(phenylmethoxymethoxy)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate?

The canonical SMILES for [(3S,6R)-6-bis(phenylmethoxy)phosphoryloxy-2-methylidene-4-(phenylmethoxymethoxy)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate is C=C1O[C@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)C(NC(=O)C(F)(F)F)C(OCOCc2ccccc2)[C@@H]1OC(C)=O.

What is the InChIKey of [(3S,6R)-6-bis(phenylmethoxy)phosphoryloxy-2-methylidene-4-(phenylmethoxymethoxy)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate?

The InChIKey is SPQAMHLKAHJWQX-NJYYWGPDSA-N. The full InChI is InChI=1S/C32H33F3NO10P/c1-22-28(45-23(2)37)29(41-21-40-18-24-12-6-3-7-13-24)27(36-31(38)32(33,34)35)30(44-22)46-47(39,42-19-25-14-8-4-9-15-25)43-20-26-16-10-5-11-17-26/h3-17,27-30H,1,18-21H2,2H3,(H,36,38)/t27?,28-,29?,30-/m1/s1.

What are the key properties of [(3S,6R)-6-bis(phenylmethoxy)phosphoryloxy-2-methylidene-4-(phenylmethoxymethoxy)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate?

[(3S,6R)-6-bis(phenylmethoxy)phosphoryloxy-2-methylidene-4-(phenylmethoxymethoxy)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate has a molecular weight of 679.58 g/mol, XLogP of 5.95, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6R)-6-bis(phenylmethoxy)phosphoryloxy-2-methylidene-4-(phenylmethoxymethoxy)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate is sourced from PubChem (CID 134831975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).