[6-[4-[bis(2-hydroxydecyl)amino]butanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[bis(2-hydroxydecyl)amino]butanoate

C54H104N2O10 — CID 176659205

IUPAC[6-[4-[bis(2-hydroxydecyl)amino]butanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[bis(2-hydroxydecyl)amino]butanoate
SMILESCCCCCCCCC(O)CN(CCCC(=O)OC1COC2C(OC(=O)CCCN(CC(O)CCCCCCCC)CC(O)CCCCCCCC)COC12)CC(O)CCCCCCCC
InChIInChI=1S/C54H104N2O10/c1-5-9-13-17-21-25-31-45(57)39-55(40-46(58)32-26-22-18-14-10-6-2)37-29-35-51(61)65-49-43-63-54-50(44-64-53(49)54)66-52(62)36-30-38-56(41-47(59)33-27-23-19-15-11-7-3)42-48(60)34-28-24-20-16-12-8-4/h45-50,53-54,57-60H,5-44H2,1-4H3
InChIKeyRWSGASKCFXDBDW-UHFFFAOYSA-N
MW941.43 g/mol
LogP10.22
Rot. Bonds46

About [6-[4-[bis(2-hydroxydecyl)amino]butanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[bis(2-hydroxydecyl)amino]butanoate

[6-[4-[bis(2-hydroxydecyl)amino]butanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[bis(2-hydroxydecyl)amino]butanoate (PubChem CID 176659205) has the molecular formula C54H104N2O10 and a molecular weight of 941.43 g/mol. Its IUPAC name is [6-[4-[bis(2-hydroxydecyl)amino]butanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[bis(2-hydroxydecyl)amino]butanoate.

Molecular Properties

Compound Name[6-[4-[bis(2-hydroxydecyl)amino]butanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[bis(2-hydroxydecyl)amino]butanoate
PubChem CID176659205
Molecular FormulaC54H104N2O10
Molecular Weight941.43 g/mol
Exact Mass940.77
IUPAC Name[6-[4-[bis(2-hydroxydecyl)amino]butanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[bis(2-hydroxydecyl)amino]butanoate
SMILESCCCCCCCCC(O)CN(CCCC(=O)OC1COC2C(OC(=O)CCCN(CC(O)CCCCCCCC)CC(O)CCCCCCCC)COC12)CC(O)CCCCCCCC
InChIInChI=1S/C54H104N2O10/c1-5-9-13-17-21-25-31-45(57)39-55(40-46(58)32-26-22-18-14-10-6-2)37-29-35-51(61)65-49-43-63-54-50(44-64-53(49)54)66-52(62)36-30-38-56(41-47(59)33-27-23-19-15-11-7-3)42-48(60)34-28-24-20-16-12-8-4/h45-50,53-54,57-60H,5-44H2,1-4H3
InChIKeyRWSGASKCFXDBDW-UHFFFAOYSA-N
XLogP10.22
TPSA158.46 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds46
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500941.43
LogP ≤ 510.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [6-[4-[bis(2-hydroxydecyl)amino]butanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[bis(2-hydroxydecyl)amino]butanoate with MolForge

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Related Compounds

[(3S,3aR,6R)-6-[4-[bis(2-hydroxydodecyl)amino]butanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[2-hydroxydodecyl(methyl)amino]butanoate
CID 172578982
1-[3-[[(3S,3aS,6R,6aS)-6-[3-[bis(2-hydroxydodecyl)amino]propoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]propyl-(2-hydroxydodecyl)amino]dodecan-2-ol
CID 172638482
heptadecan-9-yl 8-[[4-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-4-oxobutyl]-(2-hydroxy-6-oxo-6-undecoxyhexyl)amino]-7-hydroxyoctanoate
CID 176659174
ethyl 4-[bis(2-hydroxydecyl)amino]butanoate
CID 169005673
(3-butanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) pentanoate
CID 77273169
4-[bis(2-hydroxyhexadecyl)amino]butanoic acid
CID 176659150
[(3R,6R)-3-pentoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] heptanoate
CID 143843117
ethane;(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) pentanoate
CID 176936995
ethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol
CID 144985798
2-[5-[2-[4-[bis(2-hydroxydecyl)amino]butanoyloxy]ethyl]-3,6-dioxopiperazin-2-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate
CID 153315865
[6-[8-[3-[[3-[(3-ethyloxiran-2-yl)methyl]oxiran-2-yl]methyl]oxiran-2-yl]octanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 8-[3-[[3-[(3-ethyloxiran-2-yl)methyl]oxiran-2-yl]methyl]oxiran-2-yl]octanoate;[6-[8-(3-octyloxiran-2-yl)octanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 8-(3-octyloxiran-2-yl)octanoate;[6-[8-[3-[(3-pentyloxiran-2-yl)methyl]oxiran-2-yl]octanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 8-[3-[(3-pentyloxiran-2-yl)methyl]oxiran-2-yl]octanoate
CID 161375354
3-[bis(2-hydroxydecyl)amino]propanoic acid
CID 164829125

Frequently Asked Questions

What is the IUPAC name of [6-[4-[bis(2-hydroxydecyl)amino]butanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[bis(2-hydroxydecyl)amino]butanoate?
The IUPAC name of [6-[4-[bis(2-hydroxydecyl)amino]butanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[bis(2-hydroxydecyl)amino]butanoate (CID 176659205) is [6-[4-[bis(2-hydroxydecyl)amino]butanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[bis(2-hydroxydecyl)amino]butanoate.
What is the SMILES notation for [6-[4-[bis(2-hydroxydecyl)amino]butanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[bis(2-hydroxydecyl)amino]butanoate?
The canonical SMILES for [6-[4-[bis(2-hydroxydecyl)amino]butanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[bis(2-hydroxydecyl)amino]butanoate is CCCCCCCCC(O)CN(CCCC(=O)OC1COC2C(OC(=O)CCCN(CC(O)CCCCCCCC)CC(O)CCCCCCCC)COC12)CC(O)CCCCCCCC.
What is the InChIKey of [6-[4-[bis(2-hydroxydecyl)amino]butanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[bis(2-hydroxydecyl)amino]butanoate?
The InChIKey is RWSGASKCFXDBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H104N2O10/c1-5-9-13-17-21-25-31-45(57)39-55(40-46(58)32-26-22-18-14-10-6-2)37-29-35-51(61)65-49-43-63-54-50(44-64-53(49)54)66-52(62)36-30-38-56(41-47(59)33-27-23-19-15-11-7-3)42-48(60)34-28-24-20-16-12-8-4/h45-50,53-54,57-60H,5-44H2,1-4H3.
What are the key properties of [6-[4-[bis(2-hydroxydecyl)amino]butanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[bis(2-hydroxydecyl)amino]butanoate?
[6-[4-[bis(2-hydroxydecyl)amino]butanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[bis(2-hydroxydecyl)amino]butanoate has a molecular weight of 941.43 g/mol, XLogP of 10.22, 46 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-[bis(2-hydroxydecyl)amino]butanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[bis(2-hydroxydecyl)amino]butanoate is sourced from PubChem (CID 176659205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).