[(2R,3S,4E,6E)-2,3-diacetyloxy-8-oxo-8-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]octa-4,6-dienyl] acetate

C23H25NO9 — CID 134866867

IUPAC[(2R,3S,4E,6E)-2,3-diacetyloxy-8-oxo-8-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]octa-4,6-dienyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H](/C=C/C=C/C(=O)N1C(=O)OC[C@H]1c1ccccc1)OC(C)=O
InChIInChI=1S/C23H25NO9/c1-15(25)30-14-21(33-17(3)27)20(32-16(2)26)11-7-8-12-22(28)24-19(13-31-23(24)29)18-9-5-4-6-10-18/h4-12,19-21H,13-14H2,1-3H3/b11-7+,12-8+/t19-,20-,21+/m0/s1
InChIKeyFYFXYMIIEBGIOY-QEZNLGBQSA-N
MW459.45 g/mol
LogP2.25
Rot. Bonds9

About [(2R,3S,4E,6E)-2,3-diacetyloxy-8-oxo-8-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]octa-4,6-dienyl] acetate

[(2R,3S,4E,6E)-2,3-diacetyloxy-8-oxo-8-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]octa-4,6-dienyl] acetate (PubChem CID 134866867) has the molecular formula C23H25NO9 and a molecular weight of 459.45 g/mol. Its IUPAC name is [(2R,3S,4E,6E)-2,3-diacetyloxy-8-oxo-8-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]octa-4,6-dienyl] acetate.

Molecular Properties

Compound Name[(2R,3S,4E,6E)-2,3-diacetyloxy-8-oxo-8-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]octa-4,6-dienyl] acetate
PubChem CID134866867
Molecular FormulaC23H25NO9
Molecular Weight459.45 g/mol
Exact Mass459.15
IUPAC Name[(2R,3S,4E,6E)-2,3-diacetyloxy-8-oxo-8-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]octa-4,6-dienyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H](/C=C/C=C/C(=O)N1C(=O)OC[C@H]1c1ccccc1)OC(C)=O
InChIInChI=1S/C23H25NO9/c1-15(25)30-14-21(33-17(3)27)20(32-16(2)26)11-7-8-12-22(28)24-19(13-31-23(24)29)18-9-5-4-6-10-18/h4-12,19-21H,13-14H2,1-3H3/b11-7+,12-8+/t19-,20-,21+/m0/s1
InChIKeyFYFXYMIIEBGIOY-QEZNLGBQSA-N
XLogP2.25
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(2R,3S,4E,6E)-2,3-diacetyloxy-8-oxo-8-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]octa-4,6-dienyl] acetate with MolForge

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Related Compounds

(3S-cis)-(+)-2,3-Dihydro-7a-methyl-3-phenylpyrrolo[2,1-b]oxazol-5(7aH)-one
CID 7157228
(4S)-3-[(2E)-But-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 5469245
3-Methacryloyl-4-phenyl-1,3-oxazolidin-2-one
CID 3962637
4-phenyl-3-[(E)-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one
CID 6255679
3-[(E)-but-2-enoyl]-4-phenyl-oxazolidin-2-one
CID 6373533
(4S)-3-[(2E)-3-(4-methylphenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 66545222
(4R)-3-[(E,5S)-5-methyloct-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 11278022
(4R)-3-[(E)-3-methylpent-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 101113986
(R)-3-cinnamoyl-4-phenyloxazolidin-2-one
CID 679770
2-Oxazolidinone, 3-(1-oxo-3-phenyl-2-propen-1-yl)-4-phenyl-, (4R)-
CID 679771
(R,E)-3-but-2-enoyl-4-phenyloxazolidin-2-one
CID 10242987
2-Oxazolidinone, 3-(1-oxo-2-propenyl)-4-phenyl-, (4S)-
CID 10376040

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4E,6E)-2,3-diacetyloxy-8-oxo-8-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]octa-4,6-dienyl] acetate?
The IUPAC name of [(2R,3S,4E,6E)-2,3-diacetyloxy-8-oxo-8-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]octa-4,6-dienyl] acetate (CID 134866867) is [(2R,3S,4E,6E)-2,3-diacetyloxy-8-oxo-8-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]octa-4,6-dienyl] acetate.
What is the SMILES notation for [(2R,3S,4E,6E)-2,3-diacetyloxy-8-oxo-8-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]octa-4,6-dienyl] acetate?
The canonical SMILES for [(2R,3S,4E,6E)-2,3-diacetyloxy-8-oxo-8-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]octa-4,6-dienyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@H](/C=C/C=C/C(=O)N1C(=O)OC[C@H]1c1ccccc1)OC(C)=O.
What is the InChIKey of [(2R,3S,4E,6E)-2,3-diacetyloxy-8-oxo-8-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]octa-4,6-dienyl] acetate?
The InChIKey is FYFXYMIIEBGIOY-QEZNLGBQSA-N. The full InChI is InChI=1S/C23H25NO9/c1-15(25)30-14-21(33-17(3)27)20(32-16(2)26)11-7-8-12-22(28)24-19(13-31-23(24)29)18-9-5-4-6-10-18/h4-12,19-21H,13-14H2,1-3H3/b11-7+,12-8+/t19-,20-,21+/m0/s1.
What are the key properties of [(2R,3S,4E,6E)-2,3-diacetyloxy-8-oxo-8-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]octa-4,6-dienyl] acetate?
[(2R,3S,4E,6E)-2,3-diacetyloxy-8-oxo-8-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]octa-4,6-dienyl] acetate has a molecular weight of 459.45 g/mol, XLogP of 2.25, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4E,6E)-2,3-diacetyloxy-8-oxo-8-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]octa-4,6-dienyl] acetate is sourced from PubChem (CID 134866867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).