(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(2-tritioethoxy)hexan-1-ol

C36H42O6 — CID 158026470

IUPAC(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(2-tritioethoxy)hexan-1-ol
SMILES[3H]CCOC[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](CO)OCc1ccccc1
InChIInChI=1S/C36H42O6/c1-2-38-28-34(40-25-30-17-9-4-10-18-30)36(42-27-32-21-13-6-14-22-32)35(41-26-31-19-11-5-12-20-31)33(23-37)39-24-29-15-7-3-8-16-29/h3-22,33-37H,2,23-28H2,1H3/t33-,34-,35-,36-/m1/s1/i1T
InChIKeySKXGLSOGPVGFPL-JHWVMYSTSA-N
MW572.73 g/mol
LogP6.36
Rot. Bonds20

About (2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(2-tritioethoxy)hexan-1-ol

(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(2-tritioethoxy)hexan-1-ol (PubChem CID 158026470) has the molecular formula C36H42O6 and a molecular weight of 572.73 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(2-tritioethoxy)hexan-1-ol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(2-tritioethoxy)hexan-1-ol
PubChem CID158026470
Molecular FormulaC36H42O6
Molecular Weight572.73 g/mol
Exact Mass572.31
IUPAC Name(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(2-tritioethoxy)hexan-1-ol
SMILES[3H]CCOC[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](CO)OCc1ccccc1
InChIInChI=1S/C36H42O6/c1-2-38-28-34(40-25-30-17-9-4-10-18-30)36(42-27-32-21-13-6-14-22-32)35(41-26-31-19-11-5-12-20-31)33(23-37)39-24-29-15-7-3-8-16-29/h3-22,33-37H,2,23-28H2,1H3/t33-,34-,35-,36-/m1/s1/i1T
InChIKeySKXGLSOGPVGFPL-JHWVMYSTSA-N
XLogP6.36
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.73
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(2-tritioethoxy)hexan-1-ol with MolForge

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Related Compounds

(2R,3R,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexan-1-ol
CID 122226978
(2S,3R,4R,5S,6S,7S,8R,9S,10R,11R)-2,3,4,6,7,8,9,10,11,12-decakis(phenylmethoxy)dodecane-1,5-diol
CID 10653976
(2R,3S,4S,5R)-2,3,4-tris(phenylmethoxy)hexane-1,5-diol
CID 11048386
[(1S,2R,3R)-1-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3,4-tris(phenylmethoxy)butoxy]methylbenzene
CID 99647470
(2R,3R)-2-phenylmethoxybutane-1,3-diol
CID 130609358
(2R,3R,4S,5R)-6-hydroxy-2,3,4,5-tetrakis(phenylmethoxy)hexanal
CID 54316923
1-methoxy-4-[[(2R,3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-1,2,5,6-tetrakis(phenylmethoxy)hexan-3-yl]oxymethyl]benzene
CID 10985612
3-ethoxy-2-phenylmethoxypropan-1-ol
CID 154048431
(2S,3S)-2,4-bis(phenylmethoxy)butane-1,3-diol
CID 14303090
3-methyl-2-phenylmethoxypentan-1-ol
CID 123785184
(2S,3S)-3-phenylmethoxybutane-1,2,4-triol
CID 10921802
(2R,3S,4S,5R,6R)-3-methoxy-4,6-bis(methylperoxy)-5,7-bis(phenylmethoxy)heptane-1,2-diol
CID 87496085

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(2-tritioethoxy)hexan-1-ol?
The IUPAC name of (2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(2-tritioethoxy)hexan-1-ol (CID 158026470) is (2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(2-tritioethoxy)hexan-1-ol.
What is the SMILES notation for (2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(2-tritioethoxy)hexan-1-ol?
The canonical SMILES for (2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(2-tritioethoxy)hexan-1-ol is [3H]CCOC[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](CO)OCc1ccccc1.
What is the InChIKey of (2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(2-tritioethoxy)hexan-1-ol?
The InChIKey is SKXGLSOGPVGFPL-JHWVMYSTSA-N. The full InChI is InChI=1S/C36H42O6/c1-2-38-28-34(40-25-30-17-9-4-10-18-30)36(42-27-32-21-13-6-14-22-32)35(41-26-31-19-11-5-12-20-31)33(23-37)39-24-29-15-7-3-8-16-29/h3-22,33-37H,2,23-28H2,1H3/t33-,34-,35-,36-/m1/s1/i1T.
What are the key properties of (2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(2-tritioethoxy)hexan-1-ol?
(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(2-tritioethoxy)hexan-1-ol has a molecular weight of 572.73 g/mol, XLogP of 6.36, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(2-tritioethoxy)hexan-1-ol is sourced from PubChem (CID 158026470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).