2-[8-[[1-[2-[2-[2-[[1-[(2-hydroxycyclobutyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]octyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C31H54N6O10 — CID 118261183

IUPAC2-[8-[[1-[2-[2-[2-[[1-[(2-hydroxycyclobutyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]octyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1OC(CCCCCCCCOCc2cn(CCOCCOCCOCc3cn(CC4CCC4O)nn3)nn2)C(O)C(O)C1O
InChIInChI=1S/C31H54N6O10/c38-20-28-30(41)31(42)29(40)27(47-28)7-5-3-1-2-4-6-11-45-21-24-18-36(34-32-24)10-12-43-13-14-44-15-16-46-22-25-19-37(35-33-25)17-23-8-9-26(23)39/h18-19,23,26-31,38-42H,1-17,20-22H2
InChIKeyLSSNEOSYBMQAFG-UHFFFAOYSA-N
MW670.80 g/mol
LogP-0.02
Rot. Bonds25

About 2-[8-[[1-[2-[2-[2-[[1-[(2-hydroxycyclobutyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]octyl]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[8-[[1-[2-[2-[2-[[1-[(2-hydroxycyclobutyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]octyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 118261183) has the molecular formula C31H54N6O10 and a molecular weight of 670.80 g/mol. Its IUPAC name is 2-[8-[[1-[2-[2-[2-[[1-[(2-hydroxycyclobutyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]octyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[8-[[1-[2-[2-[2-[[1-[(2-hydroxycyclobutyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]octyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID118261183
Molecular FormulaC31H54N6O10
Molecular Weight670.80 g/mol
Exact Mass670.39
IUPAC Name2-[8-[[1-[2-[2-[2-[[1-[(2-hydroxycyclobutyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]octyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1OC(CCCCCCCCOCc2cn(CCOCCOCCOCc3cn(CC4CCC4O)nn3)nn2)C(O)C(O)C1O
InChIInChI=1S/C31H54N6O10/c38-20-28-30(41)31(42)29(40)27(47-28)7-5-3-1-2-4-6-11-45-21-24-18-36(34-32-24)10-12-43-13-14-44-15-16-46-22-25-19-37(35-33-25)17-23-8-9-26(23)39/h18-19,23,26-31,38-42H,1-17,20-22H2
InChIKeyLSSNEOSYBMQAFG-UHFFFAOYSA-N
XLogP-0.02
TPSA208.72 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.80
LogP ≤ 5-0.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[8-[[1-[2-[2-[2-[[1-[(2-hydroxycyclobutyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]octyl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

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CID 122187583
CID 122187583
CID 86277907
CID 86277907
CID 25199389
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CID 25199392
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CID 101772219
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CID 135014462
CID 135014462

Frequently Asked Questions

What is the IUPAC name of 2-[8-[[1-[2-[2-[2-[[1-[(2-hydroxycyclobutyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]octyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[8-[[1-[2-[2-[2-[[1-[(2-hydroxycyclobutyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]octyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 118261183) is 2-[8-[[1-[2-[2-[2-[[1-[(2-hydroxycyclobutyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]octyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[8-[[1-[2-[2-[2-[[1-[(2-hydroxycyclobutyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]octyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[8-[[1-[2-[2-[2-[[1-[(2-hydroxycyclobutyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]octyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1OC(CCCCCCCCOCc2cn(CCOCCOCCOCc3cn(CC4CCC4O)nn3)nn2)C(O)C(O)C1O.
What is the InChIKey of 2-[8-[[1-[2-[2-[2-[[1-[(2-hydroxycyclobutyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]octyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is LSSNEOSYBMQAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54N6O10/c38-20-28-30(41)31(42)29(40)27(47-28)7-5-3-1-2-4-6-11-45-21-24-18-36(34-32-24)10-12-43-13-14-44-15-16-46-22-25-19-37(35-33-25)17-23-8-9-26(23)39/h18-19,23,26-31,38-42H,1-17,20-22H2.
What are the key properties of 2-[8-[[1-[2-[2-[2-[[1-[(2-hydroxycyclobutyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]octyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[8-[[1-[2-[2-[2-[[1-[(2-hydroxycyclobutyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]octyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 670.80 g/mol, XLogP of -0.02, 25 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[[1-[2-[2-[2-[[1-[(2-hydroxycyclobutyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]octyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 118261183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).