[(2R,3R,6R)-3-(2-methoxyphenyl)-6-pentyl-3,6-dihydro-2H-pyran-2-yl] 2,2-dimethylpropanoate

C22H32O4 — CID 102298614

IUPAC[(2R,3R,6R)-3-(2-methoxyphenyl)-6-pentyl-3,6-dihydro-2H-pyran-2-yl] 2,2-dimethylpropanoate
SMILESCCCCC[C@@H]1C=C[C@H](c2ccccc2OC)[C@@H](OC(=O)C(C)(C)C)O1
InChIInChI=1S/C22H32O4/c1-6-7-8-11-16-14-15-18(17-12-9-10-13-19(17)24-5)20(25-16)26-21(23)22(2,3)4/h9-10,12-16,18,20H,6-8,11H2,1-5H3/t16-,18-,20-/m1/s1
InChIKeyBDRBTHJBTGMTJJ-YVWKXTFCSA-N
MW360.49 g/mol
LogP5.23
Rot. Bonds7

About [(2R,3R,6R)-3-(2-methoxyphenyl)-6-pentyl-3,6-dihydro-2H-pyran-2-yl] 2,2-dimethylpropanoate

[(2R,3R,6R)-3-(2-methoxyphenyl)-6-pentyl-3,6-dihydro-2H-pyran-2-yl] 2,2-dimethylpropanoate (PubChem CID 102298614) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is [(2R,3R,6R)-3-(2-methoxyphenyl)-6-pentyl-3,6-dihydro-2H-pyran-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3R,6R)-3-(2-methoxyphenyl)-6-pentyl-3,6-dihydro-2H-pyran-2-yl] 2,2-dimethylpropanoate
PubChem CID102298614
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name[(2R,3R,6R)-3-(2-methoxyphenyl)-6-pentyl-3,6-dihydro-2H-pyran-2-yl] 2,2-dimethylpropanoate
SMILESCCCCC[C@@H]1C=C[C@H](c2ccccc2OC)[C@@H](OC(=O)C(C)(C)C)O1
InChIInChI=1S/C22H32O4/c1-6-7-8-11-16-14-15-18(17-12-9-10-13-19(17)24-5)20(25-16)26-21(23)22(2,3)4/h9-10,12-16,18,20H,6-8,11H2,1-5H3/t16-,18-,20-/m1/s1
InChIKeyBDRBTHJBTGMTJJ-YVWKXTFCSA-N
XLogP5.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.49
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,6R)-3-(2-methoxyphenyl)-6-pentyl-3,6-dihydro-2H-pyran-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3R,6R)-3-(2-methoxyphenyl)-6-pentyl-3,6-dihydro-2H-pyran-2-yl] 2,2-dimethylpropanoate (CID 102298614) is [(2R,3R,6R)-3-(2-methoxyphenyl)-6-pentyl-3,6-dihydro-2H-pyran-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3R,6R)-3-(2-methoxyphenyl)-6-pentyl-3,6-dihydro-2H-pyran-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3R,6R)-3-(2-methoxyphenyl)-6-pentyl-3,6-dihydro-2H-pyran-2-yl] 2,2-dimethylpropanoate is CCCCC[C@@H]1C=C[C@H](c2ccccc2OC)[C@@H](OC(=O)C(C)(C)C)O1.
What is the InChIKey of [(2R,3R,6R)-3-(2-methoxyphenyl)-6-pentyl-3,6-dihydro-2H-pyran-2-yl] 2,2-dimethylpropanoate?
The InChIKey is BDRBTHJBTGMTJJ-YVWKXTFCSA-N. The full InChI is InChI=1S/C22H32O4/c1-6-7-8-11-16-14-15-18(17-12-9-10-13-19(17)24-5)20(25-16)26-21(23)22(2,3)4/h9-10,12-16,18,20H,6-8,11H2,1-5H3/t16-,18-,20-/m1/s1.
What are the key properties of [(2R,3R,6R)-3-(2-methoxyphenyl)-6-pentyl-3,6-dihydro-2H-pyran-2-yl] 2,2-dimethylpropanoate?
[(2R,3R,6R)-3-(2-methoxyphenyl)-6-pentyl-3,6-dihydro-2H-pyran-2-yl] 2,2-dimethylpropanoate has a molecular weight of 360.49 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,6R)-3-(2-methoxyphenyl)-6-pentyl-3,6-dihydro-2H-pyran-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 102298614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).