[(1S,2R)-2-[(1S,2S)-2-hydroxy-2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethoxy]-1-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-2-phenylethyl] acetate

C28H28O8 — CID 155567287

IUPAC[(1S,2R)-2-[(1S,2S)-2-hydroxy-2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethoxy]-1-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-2-phenylethyl] acetate
SMILESCC(=O)O[C@@H]([C@@H]1CC=CC(=O)O1)[C@H](O[C@@H](c1ccccc1)[C@@H](O)[C@@H]1CC=CC(=O)O1)c1ccccc1
InChIInChI=1S/C28H28O8/c1-18(29)33-28(22-15-9-17-24(31)35-22)27(20-12-6-3-7-13-20)36-26(19-10-4-2-5-11-19)25(32)21-14-8-16-23(30)34-21/h2-13,16-17,21-22,25-28,32H,14-15H2,1H3/t21-,22-,25-,26-,27+,28-/m0/s1
InChIKeyJYCZJIYPDUQPKF-LUWBTYPESA-N
MW492.52 g/mol
LogP3.52
Rot. Bonds9

About [(1S,2R)-2-[(1S,2S)-2-hydroxy-2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethoxy]-1-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-2-phenylethyl] acetate

[(1S,2R)-2-[(1S,2S)-2-hydroxy-2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethoxy]-1-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-2-phenylethyl] acetate (PubChem CID 155567287) has the molecular formula C28H28O8 and a molecular weight of 492.52 g/mol. Its IUPAC name is [(1S,2R)-2-[(1S,2S)-2-hydroxy-2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethoxy]-1-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-2-phenylethyl] acetate.

Molecular Properties

Compound Name[(1S,2R)-2-[(1S,2S)-2-hydroxy-2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethoxy]-1-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-2-phenylethyl] acetate
PubChem CID155567287
Molecular FormulaC28H28O8
Molecular Weight492.52 g/mol
Exact Mass492.18
IUPAC Name[(1S,2R)-2-[(1S,2S)-2-hydroxy-2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethoxy]-1-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-2-phenylethyl] acetate
SMILESCC(=O)O[C@@H]([C@@H]1CC=CC(=O)O1)[C@H](O[C@@H](c1ccccc1)[C@@H](O)[C@@H]1CC=CC(=O)O1)c1ccccc1
InChIInChI=1S/C28H28O8/c1-18(29)33-28(22-15-9-17-24(31)35-22)27(20-12-6-3-7-13-20)36-26(19-10-4-2-5-11-19)25(32)21-14-8-16-23(30)34-21/h2-13,16-17,21-22,25-28,32H,14-15H2,1H3/t21-,22-,25-,26-,27+,28-/m0/s1
InChIKeyJYCZJIYPDUQPKF-LUWBTYPESA-N
XLogP3.52
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.52
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,2R)-2-[(1S,2S)-2-hydroxy-2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethoxy]-1-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-2-phenylethyl] acetate with MolForge

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Related Compounds

Altholactone
CID 442513
(+)-Zeylenol
CID 14283260
Howiinol A
CID 6440329
Goniodiol
CID 180702
(+)-8-epi-Altholactone
CID 343590
5-hydroxy-4-methoxy-6-(2-phenylethyl)-5,6-dihydro-2H-pyran-2-one
CID 575067
1,2,3,4-Butanetetrol, 1,4-dibenzoate, (R*,R*)-
CID 569984
(2R)-2-[(1S,2R)-1,2-dihydroxy-2-phenylethyl]-2,3-dihydropyran-6-one
CID 11356744
1,6-Di-O-benzoylhexitol
CID 23653
Strictifolione
CID 637166
Cheliensisin A
CID 56683717
(+)-Goniotriol
CID 125950

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[(1S,2S)-2-hydroxy-2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethoxy]-1-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-2-phenylethyl] acetate?
The IUPAC name of [(1S,2R)-2-[(1S,2S)-2-hydroxy-2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethoxy]-1-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-2-phenylethyl] acetate (CID 155567287) is [(1S,2R)-2-[(1S,2S)-2-hydroxy-2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethoxy]-1-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-2-phenylethyl] acetate.
What is the SMILES notation for [(1S,2R)-2-[(1S,2S)-2-hydroxy-2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethoxy]-1-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-2-phenylethyl] acetate?
The canonical SMILES for [(1S,2R)-2-[(1S,2S)-2-hydroxy-2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethoxy]-1-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-2-phenylethyl] acetate is CC(=O)O[C@@H]([C@@H]1CC=CC(=O)O1)[C@H](O[C@@H](c1ccccc1)[C@@H](O)[C@@H]1CC=CC(=O)O1)c1ccccc1.
What is the InChIKey of [(1S,2R)-2-[(1S,2S)-2-hydroxy-2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethoxy]-1-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-2-phenylethyl] acetate?
The InChIKey is JYCZJIYPDUQPKF-LUWBTYPESA-N. The full InChI is InChI=1S/C28H28O8/c1-18(29)33-28(22-15-9-17-24(31)35-22)27(20-12-6-3-7-13-20)36-26(19-10-4-2-5-11-19)25(32)21-14-8-16-23(30)34-21/h2-13,16-17,21-22,25-28,32H,14-15H2,1H3/t21-,22-,25-,26-,27+,28-/m0/s1.
What are the key properties of [(1S,2R)-2-[(1S,2S)-2-hydroxy-2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethoxy]-1-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-2-phenylethyl] acetate?
[(1S,2R)-2-[(1S,2S)-2-hydroxy-2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethoxy]-1-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-2-phenylethyl] acetate has a molecular weight of 492.52 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-[(1S,2S)-2-hydroxy-2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethoxy]-1-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-2-phenylethyl] acetate is sourced from PubChem (CID 155567287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).