[(2R,3R,4S,5R,6S)-4-acetyloxy-6-ethoxy-2-[(4-fluorophenyl)carbamoyloxymethyl]-5-methoxyoxan-3-yl] benzoate

C25H28FNO9 — CID 10907287

IUPAC[(2R,3R,4S,5R,6S)-4-acetyloxy-6-ethoxy-2-[(4-fluorophenyl)carbamoyloxymethyl]-5-methoxyoxan-3-yl] benzoate
SMILESCCO[C@H]1O[C@H](COC(=O)Nc2ccc(F)cc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(C)=O)[C@H]1OC
InChIInChI=1S/C25H28FNO9/c1-4-32-24-22(31-3)21(34-15(2)28)20(36-23(29)16-8-6-5-7-9-16)19(35-24)14-33-25(30)27-18-12-10-17(26)11-13-18/h5-13,19-22,24H,4,14H2,1-3H3,(H,27,30)/t19-,20-,21+,22-,24+/m1/s1
InChIKeyCIKLWWPSYJAERD-AREVGRJGSA-N
MW505.50 g/mol
LogP3.31
Rot. Bonds9

About [(2R,3R,4S,5R,6S)-4-acetyloxy-6-ethoxy-2-[(4-fluorophenyl)carbamoyloxymethyl]-5-methoxyoxan-3-yl] benzoate

[(2R,3R,4S,5R,6S)-4-acetyloxy-6-ethoxy-2-[(4-fluorophenyl)carbamoyloxymethyl]-5-methoxyoxan-3-yl] benzoate (PubChem CID 10907287) has the molecular formula C25H28FNO9 and a molecular weight of 505.50 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4-acetyloxy-6-ethoxy-2-[(4-fluorophenyl)carbamoyloxymethyl]-5-methoxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-4-acetyloxy-6-ethoxy-2-[(4-fluorophenyl)carbamoyloxymethyl]-5-methoxyoxan-3-yl] benzoate
PubChem CID10907287
Molecular FormulaC25H28FNO9
Molecular Weight505.50 g/mol
Exact Mass505.17
IUPAC Name[(2R,3R,4S,5R,6S)-4-acetyloxy-6-ethoxy-2-[(4-fluorophenyl)carbamoyloxymethyl]-5-methoxyoxan-3-yl] benzoate
SMILESCCO[C@H]1O[C@H](COC(=O)Nc2ccc(F)cc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(C)=O)[C@H]1OC
InChIInChI=1S/C25H28FNO9/c1-4-32-24-22(31-3)21(34-15(2)28)20(36-23(29)16-8-6-5-7-9-16)19(35-24)14-33-25(30)27-18-12-10-17(26)11-13-18/h5-13,19-22,24H,4,14H2,1-3H3,(H,27,30)/t19-,20-,21+,22-,24+/m1/s1
InChIKeyCIKLWWPSYJAERD-AREVGRJGSA-N
XLogP3.31
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.50
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-4-acetyloxy-6-ethoxy-2-[(4-fluorophenyl)carbamoyloxymethyl]-5-methoxyoxan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4S,5R,6S)-4-acetyloxy-6-ethoxy-2-[(4-fluorophenyl)carbamoyloxymethyl]-5-methoxyoxan-3-yl] benzoate (CID 10907287) is [(2R,3R,4S,5R,6S)-4-acetyloxy-6-ethoxy-2-[(4-fluorophenyl)carbamoyloxymethyl]-5-methoxyoxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-4-acetyloxy-6-ethoxy-2-[(4-fluorophenyl)carbamoyloxymethyl]-5-methoxyoxan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-4-acetyloxy-6-ethoxy-2-[(4-fluorophenyl)carbamoyloxymethyl]-5-methoxyoxan-3-yl] benzoate is CCO[C@H]1O[C@H](COC(=O)Nc2ccc(F)cc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(C)=O)[C@H]1OC.
What is the InChIKey of [(2R,3R,4S,5R,6S)-4-acetyloxy-6-ethoxy-2-[(4-fluorophenyl)carbamoyloxymethyl]-5-methoxyoxan-3-yl] benzoate?
The InChIKey is CIKLWWPSYJAERD-AREVGRJGSA-N. The full InChI is InChI=1S/C25H28FNO9/c1-4-32-24-22(31-3)21(34-15(2)28)20(36-23(29)16-8-6-5-7-9-16)19(35-24)14-33-25(30)27-18-12-10-17(26)11-13-18/h5-13,19-22,24H,4,14H2,1-3H3,(H,27,30)/t19-,20-,21+,22-,24+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-4-acetyloxy-6-ethoxy-2-[(4-fluorophenyl)carbamoyloxymethyl]-5-methoxyoxan-3-yl] benzoate?
[(2R,3R,4S,5R,6S)-4-acetyloxy-6-ethoxy-2-[(4-fluorophenyl)carbamoyloxymethyl]-5-methoxyoxan-3-yl] benzoate has a molecular weight of 505.50 g/mol, XLogP of 3.31, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-4-acetyloxy-6-ethoxy-2-[(4-fluorophenyl)carbamoyloxymethyl]-5-methoxyoxan-3-yl] benzoate is sourced from PubChem (CID 10907287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).