[(2R,3S)-3-chloro-1,1,4,4-tetramethoxybutan-2-yl]selanylbenzene

C14H21ClO4Se — CID 10937473

IUPAC[(2R,3S)-3-chloro-1,1,4,4-tetramethoxybutan-2-yl]selanylbenzene
SMILESCOC(OC)[C@@H]([Se]c1ccccc1)[C@@H](Cl)C(OC)OC
InChIInChI=1S/C14H21ClO4Se/c1-16-13(17-2)11(15)12(14(18-3)19-4)20-10-8-6-5-7-9-10/h5-9,11-14H,1-4H3/t11-,12+/m1/s1
InChIKeyPBCOABYLLCKGJF-NEPJUHHUSA-N
MW367.73 g/mol
LogP1.65
Rot. Bonds9

About [(2R,3S)-3-chloro-1,1,4,4-tetramethoxybutan-2-yl]selanylbenzene

[(2R,3S)-3-chloro-1,1,4,4-tetramethoxybutan-2-yl]selanylbenzene (PubChem CID 10937473) has the molecular formula C14H21ClO4Se and a molecular weight of 367.73 g/mol. Its IUPAC name is [(2R,3S)-3-chloro-1,1,4,4-tetramethoxybutan-2-yl]selanylbenzene.

Molecular Properties

Compound Name[(2R,3S)-3-chloro-1,1,4,4-tetramethoxybutan-2-yl]selanylbenzene
PubChem CID10937473
Molecular FormulaC14H21ClO4Se
Molecular Weight367.73 g/mol
Exact Mass368.03
IUPAC Name[(2R,3S)-3-chloro-1,1,4,4-tetramethoxybutan-2-yl]selanylbenzene
SMILESCOC(OC)[C@@H]([Se]c1ccccc1)[C@@H](Cl)C(OC)OC
InChIInChI=1S/C14H21ClO4Se/c1-16-13(17-2)11(15)12(14(18-3)19-4)20-10-8-6-5-7-9-10/h5-9,11-14H,1-4H3/t11-,12+/m1/s1
InChIKeyPBCOABYLLCKGJF-NEPJUHHUSA-N
XLogP1.65
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.73
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3R,4R,5S)-5-methoxy-4-phenylselanylhexan-3-ol
CID 134931525
3-methoxy-2-phenylselanylbutan-1-ol
CID 10890597
[(2R,3R,4R)-2-methoxy-4-(2-methoxyethoxymethoxy)pentan-3-yl]selanylbenzene
CID 15252820
methyl 2-phenylselanylpropanoate
CID 5323788
methoxyselanylbenzene
CID 12890880
(2R)-1,1-bis(phenylselanyl)propan-2-ol
CID 71415322
[(1R)-1-bromo-2,2-dimethoxyethyl]benzene
CID 129364228
3,3-dimethoxy-2-methyl-1-phenylpropan-1-one
CID 12709072
methyl 2-(4-methoxyphenoxy)-2-phenylselanylacetate
CID 15262417
phenylselanylbenzene;dihydrochloride
CID 173104242
phenylselanylbenzene;dihydrochloride
CID 87206847
hydrogen peroxide;(phenyldiselanyl)benzene
CID 161157023

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-chloro-1,1,4,4-tetramethoxybutan-2-yl]selanylbenzene?
The IUPAC name of [(2R,3S)-3-chloro-1,1,4,4-tetramethoxybutan-2-yl]selanylbenzene (CID 10937473) is [(2R,3S)-3-chloro-1,1,4,4-tetramethoxybutan-2-yl]selanylbenzene.
What is the SMILES notation for [(2R,3S)-3-chloro-1,1,4,4-tetramethoxybutan-2-yl]selanylbenzene?
The canonical SMILES for [(2R,3S)-3-chloro-1,1,4,4-tetramethoxybutan-2-yl]selanylbenzene is COC(OC)[C@@H]([Se]c1ccccc1)[C@@H](Cl)C(OC)OC.
What is the InChIKey of [(2R,3S)-3-chloro-1,1,4,4-tetramethoxybutan-2-yl]selanylbenzene?
The InChIKey is PBCOABYLLCKGJF-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H21ClO4Se/c1-16-13(17-2)11(15)12(14(18-3)19-4)20-10-8-6-5-7-9-10/h5-9,11-14H,1-4H3/t11-,12+/m1/s1.
What are the key properties of [(2R,3S)-3-chloro-1,1,4,4-tetramethoxybutan-2-yl]selanylbenzene?
[(2R,3S)-3-chloro-1,1,4,4-tetramethoxybutan-2-yl]selanylbenzene has a molecular weight of 367.73 g/mol, XLogP of 1.65, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-chloro-1,1,4,4-tetramethoxybutan-2-yl]selanylbenzene is sourced from PubChem (CID 10937473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).