3,9-bis(1-docosylsulfanylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane

C57H112O4S2 — CID 139762064

IUPAC3,9-bis(1-docosylsulfanylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane
SMILESCCCCCCCCCCCCCCCCCCCCCCSCC(C)C1OCC2(CO1)COC(C(C)CSCCCCCCCCCCCCCCCCCCCCCC)OC2
InChIInChI=1S/C57H112O4S2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-62-47-53(3)55-58-49-57(50-59-55)51-60-56(61-52-57)54(4)48-63-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h53-56H,5-52H2,1-4H3
InChIKeySJWBIAGMXURMGG-UHFFFAOYSA-N
MW925.65 g/mol
LogP19.10
Rot. Bonds48

About 3,9-bis(1-docosylsulfanylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane

3,9-bis(1-docosylsulfanylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane (PubChem CID 139762064) has the molecular formula C57H112O4S2 and a molecular weight of 925.65 g/mol. Its IUPAC name is 3,9-bis(1-docosylsulfanylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane.

Molecular Properties

Compound Name3,9-bis(1-docosylsulfanylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane
PubChem CID139762064
Molecular FormulaC57H112O4S2
Molecular Weight925.65 g/mol
Exact Mass924.80
IUPAC Name3,9-bis(1-docosylsulfanylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane
SMILESCCCCCCCCCCCCCCCCCCCCCCSCC(C)C1OCC2(CO1)COC(C(C)CSCCCCCCCCCCCCCCCCCCCCCC)OC2
InChIInChI=1S/C57H112O4S2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-62-47-53(3)55-58-49-57(50-59-55)51-60-56(61-52-57)54(4)48-63-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h53-56H,5-52H2,1-4H3
InChIKeySJWBIAGMXURMGG-UHFFFAOYSA-N
XLogP19.10
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds48
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.65
LogP ≤ 519.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,9-bis(1-tetradecylsulfanylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane
CID 139762127
1-(2-hexylsulfanylpropylsulfanyl)hexane
CID 4232997
1-[(2S)-2-[(2R)-1-hexylsulfanylpropan-2-yl]oxypropyl]sulfanylhexane
CID 27255783
1-tetracosylsulfanyloctacosane
CID 87077758
1-octadecylsulfanyloctacosane
CID 87077538
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436
1-nonylsulfanyldodecane
CID 87077738
1-dodecylsulfanylicosane
CID 87077505
1-hexylsulfanylicosane
CID 87077585
1-hexylsulfanyloctane
CID 15742910
1-hexylsulfanyloctadecane
CID 21424485
1-hexylsulfanyltetradecane
CID 87077491

Frequently Asked Questions

What is the IUPAC name of 3,9-bis(1-docosylsulfanylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane?
The IUPAC name of 3,9-bis(1-docosylsulfanylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane (CID 139762064) is 3,9-bis(1-docosylsulfanylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane.
What is the SMILES notation for 3,9-bis(1-docosylsulfanylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane?
The canonical SMILES for 3,9-bis(1-docosylsulfanylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane is CCCCCCCCCCCCCCCCCCCCCCSCC(C)C1OCC2(CO1)COC(C(C)CSCCCCCCCCCCCCCCCCCCCCCC)OC2.
What is the InChIKey of 3,9-bis(1-docosylsulfanylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane?
The InChIKey is SJWBIAGMXURMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H112O4S2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-62-47-53(3)55-58-49-57(50-59-55)51-60-56(61-52-57)54(4)48-63-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h53-56H,5-52H2,1-4H3.
What are the key properties of 3,9-bis(1-docosylsulfanylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane?
3,9-bis(1-docosylsulfanylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane has a molecular weight of 925.65 g/mol, XLogP of 19.10, 48 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-bis(1-docosylsulfanylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane is sourced from PubChem (CID 139762064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).