(2S)-2-decoxy-3-[20-[(2S)-2-decoxy-3-hydroxypropoxy]icosoxy]propan-1-ol

C46H94O6 — CID 100932836

IUPAC(2S)-2-decoxy-3-[20-[(2S)-2-decoxy-3-hydroxypropoxy]icosoxy]propan-1-ol
SMILESCCCCCCCCCCO[C@@H](CO)COCCCCCCCCCCCCCCCCCCCCOC[C@H](CO)OCCCCCCCCCC
InChIInChI=1S/C46H94O6/c1-3-5-7-9-11-27-31-35-39-51-45(41-47)43-49-37-33-29-25-23-21-19-17-15-13-14-16-18-20-22-24-26-30-34-38-50-44-46(42-48)52-40-36-32-28-12-10-8-6-4-2/h45-48H,3-44H2,1-2H3/t45-,46-/m0/s1
InChIKeyJAZMKOIEAMAZFO-ZYBCLOSLSA-N
MW743.25 g/mol
LogP13.08
Rot. Bonds47

About (2S)-2-decoxy-3-[20-[(2S)-2-decoxy-3-hydroxypropoxy]icosoxy]propan-1-ol

(2S)-2-decoxy-3-[20-[(2S)-2-decoxy-3-hydroxypropoxy]icosoxy]propan-1-ol (PubChem CID 100932836) has the molecular formula C46H94O6 and a molecular weight of 743.25 g/mol. Its IUPAC name is (2S)-2-decoxy-3-[20-[(2S)-2-decoxy-3-hydroxypropoxy]icosoxy]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-decoxy-3-[20-[(2S)-2-decoxy-3-hydroxypropoxy]icosoxy]propan-1-ol
PubChem CID100932836
Molecular FormulaC46H94O6
Molecular Weight743.25 g/mol
Exact Mass742.71
IUPAC Name(2S)-2-decoxy-3-[20-[(2S)-2-decoxy-3-hydroxypropoxy]icosoxy]propan-1-ol
SMILESCCCCCCCCCCO[C@@H](CO)COCCCCCCCCCCCCCCCCCCCCOC[C@H](CO)OCCCCCCCCCC
InChIInChI=1S/C46H94O6/c1-3-5-7-9-11-27-31-35-39-51-45(41-47)43-49-37-33-29-25-23-21-19-17-15-13-14-16-18-20-22-24-26-30-34-38-50-44-46(42-48)52-40-36-32-28-12-10-8-6-4-2/h45-48H,3-44H2,1-2H3/t45-,46-/m0/s1
InChIKeyJAZMKOIEAMAZFO-ZYBCLOSLSA-N
XLogP13.08
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds47
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.25
LogP ≤ 513.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 57128111
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2,3-dihexadecoxypropan-1-ol;phosphane
CID 174353548
3-hexadecoxy-2-octadecoxypropan-1-ol;phosphane
CID 174930808
3-(3-hydroxy-2-octadecoxypropoxy)-2-octadecoxypropan-1-ol
CID 25022460
N,N-diethylethanamine;2,3-dihexadecoxypropan-1-ol
CID 172690402
2-(8-(18F)fluorooctoxy)-3-hexadecoxypropan-1-ol
CID 10671023
(2S)-3-methoxy-2-octadecoxypropan-1-ol
CID 22837281
methanesulfonic acid;3-octadecoxy-2-pentoxypropan-1-ol
CID 71325331
1-[2,3-di(octacosoxy)propoxy]octacosane
CID 139785017
1-[2,3-di(tridecoxy)propoxy]tridecane
CID 71331054
2-hexadecoxypropane-1,3-diol
CID 12924931

Frequently Asked Questions

What is the IUPAC name of (2S)-2-decoxy-3-[20-[(2S)-2-decoxy-3-hydroxypropoxy]icosoxy]propan-1-ol?
The IUPAC name of (2S)-2-decoxy-3-[20-[(2S)-2-decoxy-3-hydroxypropoxy]icosoxy]propan-1-ol (CID 100932836) is (2S)-2-decoxy-3-[20-[(2S)-2-decoxy-3-hydroxypropoxy]icosoxy]propan-1-ol.
What is the SMILES notation for (2S)-2-decoxy-3-[20-[(2S)-2-decoxy-3-hydroxypropoxy]icosoxy]propan-1-ol?
The canonical SMILES for (2S)-2-decoxy-3-[20-[(2S)-2-decoxy-3-hydroxypropoxy]icosoxy]propan-1-ol is CCCCCCCCCCO[C@@H](CO)COCCCCCCCCCCCCCCCCCCCCOC[C@H](CO)OCCCCCCCCCC.
What is the InChIKey of (2S)-2-decoxy-3-[20-[(2S)-2-decoxy-3-hydroxypropoxy]icosoxy]propan-1-ol?
The InChIKey is JAZMKOIEAMAZFO-ZYBCLOSLSA-N. The full InChI is InChI=1S/C46H94O6/c1-3-5-7-9-11-27-31-35-39-51-45(41-47)43-49-37-33-29-25-23-21-19-17-15-13-14-16-18-20-22-24-26-30-34-38-50-44-46(42-48)52-40-36-32-28-12-10-8-6-4-2/h45-48H,3-44H2,1-2H3/t45-,46-/m0/s1.
What are the key properties of (2S)-2-decoxy-3-[20-[(2S)-2-decoxy-3-hydroxypropoxy]icosoxy]propan-1-ol?
(2S)-2-decoxy-3-[20-[(2S)-2-decoxy-3-hydroxypropoxy]icosoxy]propan-1-ol has a molecular weight of 743.25 g/mol, XLogP of 13.08, 47 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-decoxy-3-[20-[(2S)-2-decoxy-3-hydroxypropoxy]icosoxy]propan-1-ol is sourced from PubChem (CID 100932836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).