[(2S,3R)-3-[(2R)-2-methoxy-2-phenylacetyl]oxyheptan-2-yl] (2R)-2-methoxy-2-phenylacetate

C25H32O6 — CID 11418945

IUPAC[(2S,3R)-3-[(2R)-2-methoxy-2-phenylacetyl]oxyheptan-2-yl] (2R)-2-methoxy-2-phenylacetate
SMILESCCCC[C@@H](OC(=O)[C@H](OC)c1ccccc1)[C@H](C)OC(=O)[C@H](OC)c1ccccc1
InChIInChI=1S/C25H32O6/c1-5-6-17-21(31-25(27)23(29-4)20-15-11-8-12-16-20)18(2)30-24(26)22(28-3)19-13-9-7-10-14-19/h7-16,18,21-23H,5-6,17H2,1-4H3/t18-,21+,22+,23+/m0/s1
InChIKeyLBKCQZCZTKHYKS-JBJBFBLISA-N
MW428.53 g/mol
LogP4.80
Rot. Bonds12

About [(2S,3R)-3-[(2R)-2-methoxy-2-phenylacetyl]oxyheptan-2-yl] (2R)-2-methoxy-2-phenylacetate

[(2S,3R)-3-[(2R)-2-methoxy-2-phenylacetyl]oxyheptan-2-yl] (2R)-2-methoxy-2-phenylacetate (PubChem CID 11418945) has the molecular formula C25H32O6 and a molecular weight of 428.53 g/mol. Its IUPAC name is [(2S,3R)-3-[(2R)-2-methoxy-2-phenylacetyl]oxyheptan-2-yl] (2R)-2-methoxy-2-phenylacetate.

Molecular Properties

Compound Name[(2S,3R)-3-[(2R)-2-methoxy-2-phenylacetyl]oxyheptan-2-yl] (2R)-2-methoxy-2-phenylacetate
PubChem CID11418945
Molecular FormulaC25H32O6
Molecular Weight428.53 g/mol
Exact Mass428.22
IUPAC Name[(2S,3R)-3-[(2R)-2-methoxy-2-phenylacetyl]oxyheptan-2-yl] (2R)-2-methoxy-2-phenylacetate
SMILESCCCC[C@@H](OC(=O)[C@H](OC)c1ccccc1)[C@H](C)OC(=O)[C@H](OC)c1ccccc1
InChIInChI=1S/C25H32O6/c1-5-6-17-21(31-25(27)23(29-4)20-15-11-8-12-16-20)18(2)30-24(26)22(28-3)19-13-9-7-10-14-19/h7-16,18,21-23H,5-6,17H2,1-4H3/t18-,21+,22+,23+/m0/s1
InChIKeyLBKCQZCZTKHYKS-JBJBFBLISA-N
XLogP4.80
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-[(2R)-2-methoxy-2-phenylacetyl]oxyheptan-2-yl] (2R)-2-methoxy-2-phenylacetate?
The IUPAC name of [(2S,3R)-3-[(2R)-2-methoxy-2-phenylacetyl]oxyheptan-2-yl] (2R)-2-methoxy-2-phenylacetate (CID 11418945) is [(2S,3R)-3-[(2R)-2-methoxy-2-phenylacetyl]oxyheptan-2-yl] (2R)-2-methoxy-2-phenylacetate.
What is the SMILES notation for [(2S,3R)-3-[(2R)-2-methoxy-2-phenylacetyl]oxyheptan-2-yl] (2R)-2-methoxy-2-phenylacetate?
The canonical SMILES for [(2S,3R)-3-[(2R)-2-methoxy-2-phenylacetyl]oxyheptan-2-yl] (2R)-2-methoxy-2-phenylacetate is CCCC[C@@H](OC(=O)[C@H](OC)c1ccccc1)[C@H](C)OC(=O)[C@H](OC)c1ccccc1.
What is the InChIKey of [(2S,3R)-3-[(2R)-2-methoxy-2-phenylacetyl]oxyheptan-2-yl] (2R)-2-methoxy-2-phenylacetate?
The InChIKey is LBKCQZCZTKHYKS-JBJBFBLISA-N. The full InChI is InChI=1S/C25H32O6/c1-5-6-17-21(31-25(27)23(29-4)20-15-11-8-12-16-20)18(2)30-24(26)22(28-3)19-13-9-7-10-14-19/h7-16,18,21-23H,5-6,17H2,1-4H3/t18-,21+,22+,23+/m0/s1.
What are the key properties of [(2S,3R)-3-[(2R)-2-methoxy-2-phenylacetyl]oxyheptan-2-yl] (2R)-2-methoxy-2-phenylacetate?
[(2S,3R)-3-[(2R)-2-methoxy-2-phenylacetyl]oxyheptan-2-yl] (2R)-2-methoxy-2-phenylacetate has a molecular weight of 428.53 g/mol, XLogP of 4.80, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-[(2R)-2-methoxy-2-phenylacetyl]oxyheptan-2-yl] (2R)-2-methoxy-2-phenylacetate is sourced from PubChem (CID 11418945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).