(3R,4R,5S)-5-methoxy-4-phenylselanylhexan-3-ol

C13H20O2Se — CID 134931525

IUPAC(3R,4R,5S)-5-methoxy-4-phenylselanylhexan-3-ol
SMILESCC[C@@H](O)[C@@H]([Se]c1ccccc1)[C@H](C)OC
InChIInChI=1S/C13H20O2Se/c1-4-12(14)13(10(2)15-3)16-11-8-6-5-7-9-11/h5-10,12-14H,4H2,1-3H3/t10-,12+,13-/m0/s1
InChIKeyKYEMBVDJFCFKNQ-UHTWSYAYSA-N
MW287.26 g/mol
LogP1.61
Rot. Bonds6

About (3R,4R,5S)-5-methoxy-4-phenylselanylhexan-3-ol

(3R,4R,5S)-5-methoxy-4-phenylselanylhexan-3-ol (PubChem CID 134931525) has the molecular formula C13H20O2Se and a molecular weight of 287.26 g/mol. Its IUPAC name is (3R,4R,5S)-5-methoxy-4-phenylselanylhexan-3-ol.

Molecular Properties

Compound Name(3R,4R,5S)-5-methoxy-4-phenylselanylhexan-3-ol
PubChem CID134931525
Molecular FormulaC13H20O2Se
Molecular Weight287.26 g/mol
Exact Mass288.06
IUPAC Name(3R,4R,5S)-5-methoxy-4-phenylselanylhexan-3-ol
SMILESCC[C@@H](O)[C@@H]([Se]c1ccccc1)[C@H](C)OC
InChIInChI=1S/C13H20O2Se/c1-4-12(14)13(10(2)15-3)16-11-8-6-5-7-9-11/h5-10,12-14H,4H2,1-3H3/t10-,12+,13-/m0/s1
InChIKeyKYEMBVDJFCFKNQ-UHTWSYAYSA-N
XLogP1.61
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Phenylselanylpropan-2-ol
CID 11183499
Hydroxypropyl phenyl selenide
CID 10656305
2-(Phenylselanyl)cyclohexan-1-ol
CID 12531121
3-{[Dimethyl(phenyl)silyl]oxy}pentane-1,5-diol
CID 15952272
Furan, tetrahydro-2-methyl-5-[(phenylseleno)methyl]-
CID 558936
2H-Pyran, tetrahydro-2-methyl-3-(phenylseleno)-
CID 567151
1-Phenylselanyldec-9-en-2-ol
CID 11544113
2-Octanol, 1-(phenylseleno)-
CID 11832994
4-Phenylselanylbutan-2-ol
CID 14069480
trans-(1S,2S)-2-phenylselanylcyclohexan-1-ol
CID 11436759
Phenylselenoethanol
CID 88417652
Ethanol ethanol ethanol-benzene
CID 90710186

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-5-methoxy-4-phenylselanylhexan-3-ol?
The IUPAC name of (3R,4R,5S)-5-methoxy-4-phenylselanylhexan-3-ol (CID 134931525) is (3R,4R,5S)-5-methoxy-4-phenylselanylhexan-3-ol.
What is the SMILES notation for (3R,4R,5S)-5-methoxy-4-phenylselanylhexan-3-ol?
The canonical SMILES for (3R,4R,5S)-5-methoxy-4-phenylselanylhexan-3-ol is CC[C@@H](O)[C@@H]([Se]c1ccccc1)[C@H](C)OC.
What is the InChIKey of (3R,4R,5S)-5-methoxy-4-phenylselanylhexan-3-ol?
The InChIKey is KYEMBVDJFCFKNQ-UHTWSYAYSA-N. The full InChI is InChI=1S/C13H20O2Se/c1-4-12(14)13(10(2)15-3)16-11-8-6-5-7-9-11/h5-10,12-14H,4H2,1-3H3/t10-,12+,13-/m0/s1.
What are the key properties of (3R,4R,5S)-5-methoxy-4-phenylselanylhexan-3-ol?
(3R,4R,5S)-5-methoxy-4-phenylselanylhexan-3-ol has a molecular weight of 287.26 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-5-methoxy-4-phenylselanylhexan-3-ol is sourced from PubChem (CID 134931525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).