[(1R,2R)-2-hydroxy-3-methoxy-3-oxo-1-[(2R,4R)-2-phenyl-1,3-dioxan-4-yl]propyl] benzoate

C21H22O7 — CID 10691536

IUPAC[(1R,2R)-2-hydroxy-3-methoxy-3-oxo-1-[(2R,4R)-2-phenyl-1,3-dioxan-4-yl]propyl] benzoate
SMILESCOC(=O)[C@H](O)[C@@H](OC(=O)c1ccccc1)[C@H]1CCO[C@@H](c2ccccc2)O1
InChIInChI=1S/C21H22O7/c1-25-20(24)17(22)18(28-19(23)14-8-4-2-5-9-14)16-12-13-26-21(27-16)15-10-6-3-7-11-15/h2-11,16-18,21-22H,12-13H2,1H3/t16-,17-,18+,21-/m1/s1
InChIKeyRLYVGAYCRXCNHY-DCXXXQMHSA-N
MW386.40 g/mol
LogP2.25
Rot. Bonds6

About [(1R,2R)-2-hydroxy-3-methoxy-3-oxo-1-[(2R,4R)-2-phenyl-1,3-dioxan-4-yl]propyl] benzoate

[(1R,2R)-2-hydroxy-3-methoxy-3-oxo-1-[(2R,4R)-2-phenyl-1,3-dioxan-4-yl]propyl] benzoate (PubChem CID 10691536) has the molecular formula C21H22O7 and a molecular weight of 386.40 g/mol. Its IUPAC name is [(1R,2R)-2-hydroxy-3-methoxy-3-oxo-1-[(2R,4R)-2-phenyl-1,3-dioxan-4-yl]propyl] benzoate.

Molecular Properties

Compound Name[(1R,2R)-2-hydroxy-3-methoxy-3-oxo-1-[(2R,4R)-2-phenyl-1,3-dioxan-4-yl]propyl] benzoate
PubChem CID10691536
Molecular FormulaC21H22O7
Molecular Weight386.40 g/mol
Exact Mass386.14
IUPAC Name[(1R,2R)-2-hydroxy-3-methoxy-3-oxo-1-[(2R,4R)-2-phenyl-1,3-dioxan-4-yl]propyl] benzoate
SMILESCOC(=O)[C@H](O)[C@@H](OC(=O)c1ccccc1)[C@H]1CCO[C@@H](c2ccccc2)O1
InChIInChI=1S/C21H22O7/c1-25-20(24)17(22)18(28-19(23)14-8-4-2-5-9-14)16-12-13-26-21(27-16)15-10-6-3-7-11-15/h2-11,16-18,21-22H,12-13H2,1H3/t16-,17-,18+,21-/m1/s1
InChIKeyRLYVGAYCRXCNHY-DCXXXQMHSA-N
XLogP2.25
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-hydroxy-3-methoxy-3-oxo-1-[(2R,4R)-2-phenyl-1,3-dioxan-4-yl]propyl] benzoate?
The IUPAC name of [(1R,2R)-2-hydroxy-3-methoxy-3-oxo-1-[(2R,4R)-2-phenyl-1,3-dioxan-4-yl]propyl] benzoate (CID 10691536) is [(1R,2R)-2-hydroxy-3-methoxy-3-oxo-1-[(2R,4R)-2-phenyl-1,3-dioxan-4-yl]propyl] benzoate.
What is the SMILES notation for [(1R,2R)-2-hydroxy-3-methoxy-3-oxo-1-[(2R,4R)-2-phenyl-1,3-dioxan-4-yl]propyl] benzoate?
The canonical SMILES for [(1R,2R)-2-hydroxy-3-methoxy-3-oxo-1-[(2R,4R)-2-phenyl-1,3-dioxan-4-yl]propyl] benzoate is COC(=O)[C@H](O)[C@@H](OC(=O)c1ccccc1)[C@H]1CCO[C@@H](c2ccccc2)O1.
What is the InChIKey of [(1R,2R)-2-hydroxy-3-methoxy-3-oxo-1-[(2R,4R)-2-phenyl-1,3-dioxan-4-yl]propyl] benzoate?
The InChIKey is RLYVGAYCRXCNHY-DCXXXQMHSA-N. The full InChI is InChI=1S/C21H22O7/c1-25-20(24)17(22)18(28-19(23)14-8-4-2-5-9-14)16-12-13-26-21(27-16)15-10-6-3-7-11-15/h2-11,16-18,21-22H,12-13H2,1H3/t16-,17-,18+,21-/m1/s1.
What are the key properties of [(1R,2R)-2-hydroxy-3-methoxy-3-oxo-1-[(2R,4R)-2-phenyl-1,3-dioxan-4-yl]propyl] benzoate?
[(1R,2R)-2-hydroxy-3-methoxy-3-oxo-1-[(2R,4R)-2-phenyl-1,3-dioxan-4-yl]propyl] benzoate has a molecular weight of 386.40 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-hydroxy-3-methoxy-3-oxo-1-[(2R,4R)-2-phenyl-1,3-dioxan-4-yl]propyl] benzoate is sourced from PubChem (CID 10691536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).