3-[(3R,6S)-6-methoxy-3,6-dihydro-2H-pyran-3-yl]-1-phenylselanylbutan-2-ol

C16H22O3Se — CID 11056960

IUPAC3-[(3R,6S)-6-methoxy-3,6-dihydro-2H-pyran-3-yl]-1-phenylselanylbutan-2-ol
SMILESCO[C@@H]1C=C[C@H](C(C)C(O)C[Se]c2ccccc2)CO1
InChIInChI=1S/C16H22O3Se/c1-12(13-8-9-16(18-2)19-10-13)15(17)11-20-14-6-4-3-5-7-14/h3-9,12-13,15-17H,10-11H2,1-2H3/t12?,13-,15?,16-/m0/s1
InChIKeyKTKIPRVETGKTFH-FQSHHYAASA-N
MW341.31 g/mol
LogP1.61
Rot. Bonds6

About 3-[(3R,6S)-6-methoxy-3,6-dihydro-2H-pyran-3-yl]-1-phenylselanylbutan-2-ol

3-[(3R,6S)-6-methoxy-3,6-dihydro-2H-pyran-3-yl]-1-phenylselanylbutan-2-ol (PubChem CID 11056960) has the molecular formula C16H22O3Se and a molecular weight of 341.31 g/mol. Its IUPAC name is 3-[(3R,6S)-6-methoxy-3,6-dihydro-2H-pyran-3-yl]-1-phenylselanylbutan-2-ol.

Molecular Properties

Compound Name3-[(3R,6S)-6-methoxy-3,6-dihydro-2H-pyran-3-yl]-1-phenylselanylbutan-2-ol
PubChem CID11056960
Molecular FormulaC16H22O3Se
Molecular Weight341.31 g/mol
Exact Mass342.07
IUPAC Name3-[(3R,6S)-6-methoxy-3,6-dihydro-2H-pyran-3-yl]-1-phenylselanylbutan-2-ol
SMILESCO[C@@H]1C=C[C@H](C(C)C(O)C[Se]c2ccccc2)CO1
InChIInChI=1S/C16H22O3Se/c1-12(13-8-9-16(18-2)19-10-13)15(17)11-20-14-6-4-3-5-7-14/h3-9,12-13,15-17H,10-11H2,1-2H3/t12?,13-,15?,16-/m0/s1
InChIKeyKTKIPRVETGKTFH-FQSHHYAASA-N
XLogP1.61
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,6S)-6-methoxy-3,6-dihydro-2H-pyran-3-yl]-1-phenylselanylbutan-2-ol?
The IUPAC name of 3-[(3R,6S)-6-methoxy-3,6-dihydro-2H-pyran-3-yl]-1-phenylselanylbutan-2-ol (CID 11056960) is 3-[(3R,6S)-6-methoxy-3,6-dihydro-2H-pyran-3-yl]-1-phenylselanylbutan-2-ol.
What is the SMILES notation for 3-[(3R,6S)-6-methoxy-3,6-dihydro-2H-pyran-3-yl]-1-phenylselanylbutan-2-ol?
The canonical SMILES for 3-[(3R,6S)-6-methoxy-3,6-dihydro-2H-pyran-3-yl]-1-phenylselanylbutan-2-ol is CO[C@@H]1C=C[C@H](C(C)C(O)C[Se]c2ccccc2)CO1.
What is the InChIKey of 3-[(3R,6S)-6-methoxy-3,6-dihydro-2H-pyran-3-yl]-1-phenylselanylbutan-2-ol?
The InChIKey is KTKIPRVETGKTFH-FQSHHYAASA-N. The full InChI is InChI=1S/C16H22O3Se/c1-12(13-8-9-16(18-2)19-10-13)15(17)11-20-14-6-4-3-5-7-14/h3-9,12-13,15-17H,10-11H2,1-2H3/t12?,13-,15?,16-/m0/s1.
What are the key properties of 3-[(3R,6S)-6-methoxy-3,6-dihydro-2H-pyran-3-yl]-1-phenylselanylbutan-2-ol?
3-[(3R,6S)-6-methoxy-3,6-dihydro-2H-pyran-3-yl]-1-phenylselanylbutan-2-ol has a molecular weight of 341.31 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,6S)-6-methoxy-3,6-dihydro-2H-pyran-3-yl]-1-phenylselanylbutan-2-ol is sourced from PubChem (CID 11056960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).