(2R,3S,4S,5R)-2,5-didecoxy-1,6-ditrityloxyhexane-3,4-diol

C64H82O6 — CID 88631148

IUPAC(2R,3S,4S,5R)-2,5-didecoxy-1,6-ditrityloxyhexane-3,4-diol
SMILESCCCCCCCCCCO[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](O)[C@H](O)[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)OCCCCCCCCCC
InChIInChI=1S/C64H82O6/c1-3-5-7-9-11-13-15-35-49-67-59(51-69-63(53-37-23-17-24-38-53,54-39-25-18-26-40-54)55-41-27-19-28-42-55)61(65)62(66)60(68-50-36-16-14-12-10-8-6-4-2)52-70-64(56-43-29-20-30-44-56,57-45-31-21-32-46-57)58-47-33-22-34-48-58/h17-34,37-48,59-62,65-66H,3-16,35-36,49-52H2,1-2H3/t59-,60-,61-,62-/m1/s1
InChIKeyXFHYNMQQZZOYLL-QSELHXSQSA-N
MW947.35 g/mol
LogP14.78
Rot. Bonds35

About (2R,3S,4S,5R)-2,5-didecoxy-1,6-ditrityloxyhexane-3,4-diol

(2R,3S,4S,5R)-2,5-didecoxy-1,6-ditrityloxyhexane-3,4-diol (PubChem CID 88631148) has the molecular formula C64H82O6 and a molecular weight of 947.35 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2,5-didecoxy-1,6-ditrityloxyhexane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2,5-didecoxy-1,6-ditrityloxyhexane-3,4-diol
PubChem CID88631148
Molecular FormulaC64H82O6
Molecular Weight947.35 g/mol
Exact Mass946.61
IUPAC Name(2R,3S,4S,5R)-2,5-didecoxy-1,6-ditrityloxyhexane-3,4-diol
SMILESCCCCCCCCCCO[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](O)[C@H](O)[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)OCCCCCCCCCC
InChIInChI=1S/C64H82O6/c1-3-5-7-9-11-13-15-35-49-67-59(51-69-63(53-37-23-17-24-38-53,54-39-25-18-26-40-54)55-41-27-19-28-42-55)61(65)62(66)60(68-50-36-16-14-12-10-8-6-4-2)52-70-64(56-43-29-20-30-44-56,57-45-31-21-32-46-57)58-47-33-22-34-48-58/h17-34,37-48,59-62,65-66H,3-16,35-36,49-52H2,1-2H3/t59-,60-,61-,62-/m1/s1
InChIKeyXFHYNMQQZZOYLL-QSELHXSQSA-N
XLogP14.78
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.35
LogP ≤ 514.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S,5R)-2,5-dioctadecoxy-1,6-ditrityloxyhexane-3,4-diol
CID 88631205
[diphenyl-[(2R,3R,4R,5R)-2,3,4,5-tetrabutoxy-6-trityloxyhexoxy]methyl]benzene
CID 90296827
9-[(2S)-3-hydroxy-1-trityloxynonadecan-2-yl]oxynonanoic acid
CID 69043756
(2R)-2-hex-5-enoxy-1-trityloxynonadecan-3-ol
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(2R)-2-hex-5-enoxy-1-trityloxyundecan-3-ol
CID 67230401
1-tetradecoxy-3-trityloxypropan-2-ol
CID 12896847
(2R)-1-octoxy-3-trityloxypropan-2-ol
CID 67230477
(2R)-1-icosoxy-3-trityloxypropan-2-ol
CID 67327008
1-trityloxyoctadecan-2-ol
CID 10436974
1-hexadecoxy-1-trityloxypropan-2-ol
CID 68804814
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CID 71409528
(3R)-1-trityloxytetradecan-3-ol
CID 15104977

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2,5-didecoxy-1,6-ditrityloxyhexane-3,4-diol?
The IUPAC name of (2R,3S,4S,5R)-2,5-didecoxy-1,6-ditrityloxyhexane-3,4-diol (CID 88631148) is (2R,3S,4S,5R)-2,5-didecoxy-1,6-ditrityloxyhexane-3,4-diol.
What is the SMILES notation for (2R,3S,4S,5R)-2,5-didecoxy-1,6-ditrityloxyhexane-3,4-diol?
The canonical SMILES for (2R,3S,4S,5R)-2,5-didecoxy-1,6-ditrityloxyhexane-3,4-diol is CCCCCCCCCCO[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](O)[C@H](O)[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)OCCCCCCCCCC.
What is the InChIKey of (2R,3S,4S,5R)-2,5-didecoxy-1,6-ditrityloxyhexane-3,4-diol?
The InChIKey is XFHYNMQQZZOYLL-QSELHXSQSA-N. The full InChI is InChI=1S/C64H82O6/c1-3-5-7-9-11-13-15-35-49-67-59(51-69-63(53-37-23-17-24-38-53,54-39-25-18-26-40-54)55-41-27-19-28-42-55)61(65)62(66)60(68-50-36-16-14-12-10-8-6-4-2)52-70-64(56-43-29-20-30-44-56,57-45-31-21-32-46-57)58-47-33-22-34-48-58/h17-34,37-48,59-62,65-66H,3-16,35-36,49-52H2,1-2H3/t59-,60-,61-,62-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-2,5-didecoxy-1,6-ditrityloxyhexane-3,4-diol?
(2R,3S,4S,5R)-2,5-didecoxy-1,6-ditrityloxyhexane-3,4-diol has a molecular weight of 947.35 g/mol, XLogP of 14.78, 35 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-2,5-didecoxy-1,6-ditrityloxyhexane-3,4-diol is sourced from PubChem (CID 88631148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).