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

C80H114O6 — CID 88631205

IUPAC(2R,3S,4S,5R)-2,5-dioctadecoxy-1,6-ditrityloxyhexane-3,4-diol
SMILESCCCCCCCCCCCCCCCCCCO[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](O)[C@H](O)[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C80H114O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-51-65-83-75(67-85-79(69-53-39-33-40-54-69,70-55-41-34-42-56-70)71-57-43-35-44-58-71)77(81)78(82)76(84-66-52-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)68-86-80(72-59-45-36-46-60-72,73-61-47-37-48-62-73)74-63-49-38-50-64-74/h33-50,53-64,75-78,81-82H,3-32,51-52,65-68H2,1-2H3/t75-,76-,77-,78-/m1/s1
InChIKeyMKIVIRYVPCKJRP-RIRPJZCXSA-N
MW1171.79 g/mol
LogP21.02
Rot. Bonds51

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

(2R,3S,4S,5R)-2,5-dioctadecoxy-1,6-ditrityloxyhexane-3,4-diol (PubChem CID 88631205) has the molecular formula C80H114O6 and a molecular weight of 1171.79 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2,5-dioctadecoxy-1,6-ditrityloxyhexane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2,5-dioctadecoxy-1,6-ditrityloxyhexane-3,4-diol
PubChem CID88631205
Molecular FormulaC80H114O6
Molecular Weight1171.79 g/mol
Exact Mass1170.86
IUPAC Name(2R,3S,4S,5R)-2,5-dioctadecoxy-1,6-ditrityloxyhexane-3,4-diol
SMILESCCCCCCCCCCCCCCCCCCO[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](O)[C@H](O)[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C80H114O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-51-65-83-75(67-85-79(69-53-39-33-40-54-69,70-55-41-34-42-56-70)71-57-43-35-44-58-71)77(81)78(82)76(84-66-52-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)68-86-80(72-59-45-36-46-60-72,73-61-47-37-48-62-73)74-63-49-38-50-64-74/h33-50,53-64,75-78,81-82H,3-32,51-52,65-68H2,1-2H3/t75-,76-,77-,78-/m1/s1
InChIKeyMKIVIRYVPCKJRP-RIRPJZCXSA-N
XLogP21.02
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds51
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001171.79
LogP ≤ 521.02
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'}

Analyze (2R,3S,4S,5R)-2,5-dioctadecoxy-1,6-ditrityloxyhexane-3,4-diol with MolForge

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Related Compounds

(2R,3S,4S,5R)-2,5-didecoxy-1,6-ditrityloxyhexane-3,4-diol
CID 88631148
[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
CID 67229541
(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
carbamic acid;1-octadecoxy-3-trityloxypropan-2-ol
CID 71409528
(3R)-1-trityloxytetradecan-3-ol
CID 15104977

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2,5-dioctadecoxy-1,6-ditrityloxyhexane-3,4-diol?
The IUPAC name of (2R,3S,4S,5R)-2,5-dioctadecoxy-1,6-ditrityloxyhexane-3,4-diol (CID 88631205) is (2R,3S,4S,5R)-2,5-dioctadecoxy-1,6-ditrityloxyhexane-3,4-diol.
What is the SMILES notation for (2R,3S,4S,5R)-2,5-dioctadecoxy-1,6-ditrityloxyhexane-3,4-diol?
The canonical SMILES for (2R,3S,4S,5R)-2,5-dioctadecoxy-1,6-ditrityloxyhexane-3,4-diol is CCCCCCCCCCCCCCCCCCO[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](O)[C@H](O)[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (2R,3S,4S,5R)-2,5-dioctadecoxy-1,6-ditrityloxyhexane-3,4-diol?
The InChIKey is MKIVIRYVPCKJRP-RIRPJZCXSA-N. The full InChI is InChI=1S/C80H114O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-51-65-83-75(67-85-79(69-53-39-33-40-54-69,70-55-41-34-42-56-70)71-57-43-35-44-58-71)77(81)78(82)76(84-66-52-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)68-86-80(72-59-45-36-46-60-72,73-61-47-37-48-62-73)74-63-49-38-50-64-74/h33-50,53-64,75-78,81-82H,3-32,51-52,65-68H2,1-2H3/t75-,76-,77-,78-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-2,5-dioctadecoxy-1,6-ditrityloxyhexane-3,4-diol?
(2R,3S,4S,5R)-2,5-dioctadecoxy-1,6-ditrityloxyhexane-3,4-diol has a molecular weight of 1171.79 g/mol, XLogP of 21.02, 51 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-dioctadecoxy-1,6-ditrityloxyhexane-3,4-diol is sourced from PubChem (CID 88631205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).