[(1S,2S)-2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-2-[[(1S,3S,4R,5S)-7-oxo-3-phenyl-2,6-dioxabicyclo[3.3.1]nonan-4-yl]oxy]-1-phenylethyl] acetate

C28H28O8 — CID 155515607

IUPAC[(1S,2S)-2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-2-[[(1S,3S,4R,5S)-7-oxo-3-phenyl-2,6-dioxabicyclo[3.3.1]nonan-4-yl]oxy]-1-phenylethyl] acetate
SMILESCC(=O)O[C@@H](c1ccccc1)[C@@H](O[C@@H]1[C@@H]2C[C@@H](CC(=O)O2)O[C@H]1c1ccccc1)[C@@H]1CC=CC(=O)O1
InChIInChI=1S/C28H28O8/c1-17(29)32-25(18-9-4-2-5-10-18)27(21-13-8-14-23(30)34-21)36-28-22-15-20(16-24(31)35-22)33-26(28)19-11-6-3-7-12-19/h2-12,14,20-22,25-28H,13,15-16H2,1H3/t20-,21-,22-,25-,26-,27-,28+/m0/s1
InChIKeyXIBVVAIWCCINAK-WSRKESHLSA-N
MW492.52 g/mol
LogP3.76
Rot. Bonds7

About [(1S,2S)-2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-2-[[(1S,3S,4R,5S)-7-oxo-3-phenyl-2,6-dioxabicyclo[3.3.1]nonan-4-yl]oxy]-1-phenylethyl] acetate

[(1S,2S)-2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-2-[[(1S,3S,4R,5S)-7-oxo-3-phenyl-2,6-dioxabicyclo[3.3.1]nonan-4-yl]oxy]-1-phenylethyl] acetate (PubChem CID 155515607) has the molecular formula C28H28O8 and a molecular weight of 492.52 g/mol. Its IUPAC name is [(1S,2S)-2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-2-[[(1S,3S,4R,5S)-7-oxo-3-phenyl-2,6-dioxabicyclo[3.3.1]nonan-4-yl]oxy]-1-phenylethyl] acetate.

Molecular Properties

Compound Name[(1S,2S)-2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-2-[[(1S,3S,4R,5S)-7-oxo-3-phenyl-2,6-dioxabicyclo[3.3.1]nonan-4-yl]oxy]-1-phenylethyl] acetate
PubChem CID155515607
Molecular FormulaC28H28O8
Molecular Weight492.52 g/mol
Exact Mass492.18
IUPAC Name[(1S,2S)-2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-2-[[(1S,3S,4R,5S)-7-oxo-3-phenyl-2,6-dioxabicyclo[3.3.1]nonan-4-yl]oxy]-1-phenylethyl] acetate
SMILESCC(=O)O[C@@H](c1ccccc1)[C@@H](O[C@@H]1[C@@H]2C[C@@H](CC(=O)O2)O[C@H]1c1ccccc1)[C@@H]1CC=CC(=O)O1
InChIInChI=1S/C28H28O8/c1-17(29)32-25(18-9-4-2-5-10-18)27(21-13-8-14-23(30)34-21)36-28-22-15-20(16-24(31)35-22)33-26(28)19-11-6-3-7-12-19/h2-12,14,20-22,25-28H,13,15-16H2,1H3/t20-,21-,22-,25-,26-,27-,28+/m0/s1
InChIKeyXIBVVAIWCCINAK-WSRKESHLSA-N
XLogP3.76
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.52
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,2S)-2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-2-[[(1S,3S,4R,5S)-7-oxo-3-phenyl-2,6-dioxabicyclo[3.3.1]nonan-4-yl]oxy]-1-phenylethyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-2-[[(1S,3S,4R,5S)-7-oxo-3-phenyl-2,6-dioxabicyclo[3.3.1]nonan-4-yl]oxy]-1-phenylethyl] acetate?
The IUPAC name of [(1S,2S)-2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-2-[[(1S,3S,4R,5S)-7-oxo-3-phenyl-2,6-dioxabicyclo[3.3.1]nonan-4-yl]oxy]-1-phenylethyl] acetate (CID 155515607) is [(1S,2S)-2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-2-[[(1S,3S,4R,5S)-7-oxo-3-phenyl-2,6-dioxabicyclo[3.3.1]nonan-4-yl]oxy]-1-phenylethyl] acetate.
What is the SMILES notation for [(1S,2S)-2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-2-[[(1S,3S,4R,5S)-7-oxo-3-phenyl-2,6-dioxabicyclo[3.3.1]nonan-4-yl]oxy]-1-phenylethyl] acetate?
The canonical SMILES for [(1S,2S)-2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-2-[[(1S,3S,4R,5S)-7-oxo-3-phenyl-2,6-dioxabicyclo[3.3.1]nonan-4-yl]oxy]-1-phenylethyl] acetate is CC(=O)O[C@@H](c1ccccc1)[C@@H](O[C@@H]1[C@@H]2C[C@@H](CC(=O)O2)O[C@H]1c1ccccc1)[C@@H]1CC=CC(=O)O1.
What is the InChIKey of [(1S,2S)-2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-2-[[(1S,3S,4R,5S)-7-oxo-3-phenyl-2,6-dioxabicyclo[3.3.1]nonan-4-yl]oxy]-1-phenylethyl] acetate?
The InChIKey is XIBVVAIWCCINAK-WSRKESHLSA-N. The full InChI is InChI=1S/C28H28O8/c1-17(29)32-25(18-9-4-2-5-10-18)27(21-13-8-14-23(30)34-21)36-28-22-15-20(16-24(31)35-22)33-26(28)19-11-6-3-7-12-19/h2-12,14,20-22,25-28H,13,15-16H2,1H3/t20-,21-,22-,25-,26-,27-,28+/m0/s1.
What are the key properties of [(1S,2S)-2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-2-[[(1S,3S,4R,5S)-7-oxo-3-phenyl-2,6-dioxabicyclo[3.3.1]nonan-4-yl]oxy]-1-phenylethyl] acetate?
[(1S,2S)-2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-2-[[(1S,3S,4R,5S)-7-oxo-3-phenyl-2,6-dioxabicyclo[3.3.1]nonan-4-yl]oxy]-1-phenylethyl] acetate has a molecular weight of 492.52 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-2-[[(1S,3S,4R,5S)-7-oxo-3-phenyl-2,6-dioxabicyclo[3.3.1]nonan-4-yl]oxy]-1-phenylethyl] acetate is sourced from PubChem (CID 155515607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).