[(2S,3R,5S)-3,5-diacetyloxy-2-diphenoxyphosphoryloxy-6-[(1S)-1-fluoro-2-methoxyethyl]oxan-4-yl] acetate

C26H30FO12P — CID 164809873

IUPAC[(2S,3R,5S)-3,5-diacetyloxy-2-diphenoxyphosphoryloxy-6-[(1S)-1-fluoro-2-methoxyethyl]oxan-4-yl] acetate
SMILESCOC[C@H](F)C1O[C@@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@H](OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C26H30FO12P/c1-16(28)33-23-22(21(27)15-32-4)36-26(25(35-18(3)30)24(23)34-17(2)29)39-40(31,37-19-11-7-5-8-12-19)38-20-13-9-6-10-14-20/h5-14,21-26H,15H2,1-4H3/t21-,22?,23+,24?,25+,26-/m0/s1
InChIKeyGXGDFGPXQCGWNA-BQNSJSHXSA-N
MW584.49 g/mol
LogP3.77
Rot. Bonds12

About [(2S,3R,5S)-3,5-diacetyloxy-2-diphenoxyphosphoryloxy-6-[(1S)-1-fluoro-2-methoxyethyl]oxan-4-yl] acetate

[(2S,3R,5S)-3,5-diacetyloxy-2-diphenoxyphosphoryloxy-6-[(1S)-1-fluoro-2-methoxyethyl]oxan-4-yl] acetate (PubChem CID 164809873) has the molecular formula C26H30FO12P and a molecular weight of 584.49 g/mol. Its IUPAC name is [(2S,3R,5S)-3,5-diacetyloxy-2-diphenoxyphosphoryloxy-6-[(1S)-1-fluoro-2-methoxyethyl]oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,5S)-3,5-diacetyloxy-2-diphenoxyphosphoryloxy-6-[(1S)-1-fluoro-2-methoxyethyl]oxan-4-yl] acetate
PubChem CID164809873
Molecular FormulaC26H30FO12P
Molecular Weight584.49 g/mol
Exact Mass584.15
IUPAC Name[(2S,3R,5S)-3,5-diacetyloxy-2-diphenoxyphosphoryloxy-6-[(1S)-1-fluoro-2-methoxyethyl]oxan-4-yl] acetate
SMILESCOC[C@H](F)C1O[C@@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@H](OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C26H30FO12P/c1-16(28)33-23-22(21(27)15-32-4)36-26(25(35-18(3)30)24(23)34-17(2)29)39-40(31,37-19-11-7-5-8-12-19)38-20-13-9-6-10-14-20/h5-14,21-26H,15H2,1-4H3/t21-,22?,23+,24?,25+,26-/m0/s1
InChIKeyGXGDFGPXQCGWNA-BQNSJSHXSA-N
XLogP3.77
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.49
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5S)-3,5-diacetyloxy-2-diphenoxyphosphoryloxy-6-[(1S)-1-fluoro-2-methoxyethyl]oxan-4-yl] acetate?
The IUPAC name of [(2S,3R,5S)-3,5-diacetyloxy-2-diphenoxyphosphoryloxy-6-[(1S)-1-fluoro-2-methoxyethyl]oxan-4-yl] acetate (CID 164809873) is [(2S,3R,5S)-3,5-diacetyloxy-2-diphenoxyphosphoryloxy-6-[(1S)-1-fluoro-2-methoxyethyl]oxan-4-yl] acetate.
What is the SMILES notation for [(2S,3R,5S)-3,5-diacetyloxy-2-diphenoxyphosphoryloxy-6-[(1S)-1-fluoro-2-methoxyethyl]oxan-4-yl] acetate?
The canonical SMILES for [(2S,3R,5S)-3,5-diacetyloxy-2-diphenoxyphosphoryloxy-6-[(1S)-1-fluoro-2-methoxyethyl]oxan-4-yl] acetate is COC[C@H](F)C1O[C@@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@H](OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,5S)-3,5-diacetyloxy-2-diphenoxyphosphoryloxy-6-[(1S)-1-fluoro-2-methoxyethyl]oxan-4-yl] acetate?
The InChIKey is GXGDFGPXQCGWNA-BQNSJSHXSA-N. The full InChI is InChI=1S/C26H30FO12P/c1-16(28)33-23-22(21(27)15-32-4)36-26(25(35-18(3)30)24(23)34-17(2)29)39-40(31,37-19-11-7-5-8-12-19)38-20-13-9-6-10-14-20/h5-14,21-26H,15H2,1-4H3/t21-,22?,23+,24?,25+,26-/m0/s1.
What are the key properties of [(2S,3R,5S)-3,5-diacetyloxy-2-diphenoxyphosphoryloxy-6-[(1S)-1-fluoro-2-methoxyethyl]oxan-4-yl] acetate?
[(2S,3R,5S)-3,5-diacetyloxy-2-diphenoxyphosphoryloxy-6-[(1S)-1-fluoro-2-methoxyethyl]oxan-4-yl] acetate has a molecular weight of 584.49 g/mol, XLogP of 3.77, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,5S)-3,5-diacetyloxy-2-diphenoxyphosphoryloxy-6-[(1S)-1-fluoro-2-methoxyethyl]oxan-4-yl] acetate is sourced from PubChem (CID 164809873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).