1-[3,5-bis(2,3-dihydroxy-4-methanidyloxybutoxy)cyclohexyl]oxy-4-methanidyloxybutane-2,3-diol;tris(1-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]-3-methanidyloxypropan-2-ol);tris(rutherfordium)

C48H96O30Rf3-6 — CID 177274071

IUPAC1-[3,5-bis(2,3-dihydroxy-4-methanidyloxybutoxy)cyclohexyl]oxy-4-methanidyloxybutane-2,3-diol;tris(1-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]-3-methanidyloxypropan-2-ol);tris(rutherfordium)
SMILES[CH2-]OCC(O)C(O)COC1CC(OCC(O)C(O)CO[CH2-])CC(OCC(O)C(O)CO[CH2-])C1.[CH2-]OCC(O)COCC(O)COCCO.[CH2-]OCC(O)COCC(O)COCCO.[CH2-]OCC(O)COCC(O)COCCO.[Rf].[Rf].[Rf]
InChIInChI=1S/C21H39O12.3C9H19O6.3Rf/c1-28-7-16(22)19(25)10-31-13-4-14(32-11-20(26)17(23)8-29-2)6-15(5-13)33-12-21(27)18(24)9-30-3;3*1-13-4-8(11)6-15-7-9(12)5-14-3-2-10;;;/h13-27H,1-12H2;3*8-12H,1-7H2;;;/q-3;3*-1;;;
InChIKeyDZTPHFHXXNFSOQ-UHFFFAOYSA-N
MW1954.27 g/mol
LogP-6.46
Rot. Bonds48

About 1-[3,5-bis(2,3-dihydroxy-4-methanidyloxybutoxy)cyclohexyl]oxy-4-methanidyloxybutane-2,3-diol;tris(1-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]-3-methanidyloxypropan-2-ol);tris(rutherfordium)

1-[3,5-bis(2,3-dihydroxy-4-methanidyloxybutoxy)cyclohexyl]oxy-4-methanidyloxybutane-2,3-diol;tris(1-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]-3-methanidyloxypropan-2-ol);tris(rutherfordium) (PubChem CID 177274071) has the molecular formula C48H96O30Rf3-6 and a molecular weight of 1954.27 g/mol. Its IUPAC name is 1-[3,5-bis(2,3-dihydroxy-4-methanidyloxybutoxy)cyclohexyl]oxy-4-methanidyloxybutane-2,3-diol;tris(1-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]-3-methanidyloxypropan-2-ol);tris(rutherfordium).

Molecular Properties

Compound Name1-[3,5-bis(2,3-dihydroxy-4-methanidyloxybutoxy)cyclohexyl]oxy-4-methanidyloxybutane-2,3-diol;tris(1-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]-3-methanidyloxypropan-2-ol);tris(rutherfordium)
PubChem CID177274071
Molecular FormulaC48H96O30Rf3-6
Molecular Weight1954.27 g/mol
Exact Mass1953.97
IUPAC Name1-[3,5-bis(2,3-dihydroxy-4-methanidyloxybutoxy)cyclohexyl]oxy-4-methanidyloxybutane-2,3-diol;tris(1-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]-3-methanidyloxypropan-2-ol);tris(rutherfordium)
SMILES[CH2-]OCC(O)C(O)COC1CC(OCC(O)C(O)CO[CH2-])CC(OCC(O)C(O)CO[CH2-])C1.[CH2-]OCC(O)COCC(O)COCCO.[CH2-]OCC(O)COCC(O)COCCO.[CH2-]OCC(O)COCC(O)COCCO.[Rf].[Rf].[Rf]
InChIInChI=1S/C21H39O12.3C9H19O6.3Rf/c1-28-7-16(22)19(25)10-31-13-4-14(32-11-20(26)17(23)8-29-2)6-15(5-13)33-12-21(27)18(24)9-30-3;3*1-13-4-8(11)6-15-7-9(12)5-14-3-2-10;;;/h13-27H,1-12H2;3*8-12H,1-7H2;;;/q-3;3*-1;;;
InChIKeyDZTPHFHXXNFSOQ-UHFFFAOYSA-N
XLogP-6.46
TPSA441.90 Ų
H-Bond Donors15
H-Bond Acceptors30
Rotatable Bonds48
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001954.27
LogP ≤ 5-6.46
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

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Related Compounds

1-[3,5-bis(2,3-dihydroxy-4-methanidyloxybutoxy)cyclohexyl]oxy-4-methanidyloxybutane-2,3-diol;tris(1-(2-hydroxyethoxy)-3-methanidyloxypropan-2-ol);hexakis(rutherfordium)
CID 177274075
tris(1,3-dimethanidyloxypropan-2-ol);bis(1-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]-3-methanidyloxypropan-2-ol);tetrakis(rutherfordium)
CID 177274089
1-[3,5-bis(2-hydroxy-3-methanidyloxypropoxy)cyclohexyl]oxy-3-methanidyloxypropan-2-ol;tris(3-methanidyloxypropane-1,2-diol);tris(rutherfordium)
CID 177274067
bis(1-(2-hydroxyethoxy)-3-methanidyloxypropan-2-ol);1-[3-(2-hydroxy-3-methanidyloxypropoxy)propoxy]-3-methanidyloxypropan-2-ol;hexakis(rutherfordium)
CID 177273686
1,8-dimethanidyloxyoctane-2,7-diol;bis(1,3-dimethanidyloxypropan-2-ol);bis(1-(2-hydroxyethoxy)-3-methanidyloxypropan-2-ol);tetrakis(rutherfordium)
CID 177274110
bis(1-(2-hydroxyethoxy)-3-methanidyloxypropan-2-ol);bis(1-[3-(2-hydroxy-3-methanidyloxypropoxy)butan-2-yloxy]-3-methanidyloxypropan-2-ol);tris(rutherfordium)
CID 177273638
1,3-bis(3-hydroxy-4-methanidyloxybutoxy)butan-2-ol;3-(2-hydroxyethoxy)-1-methanidyloxybutan-2-ol;1-(2-hydroxyethoxy)-3-methanidyloxypropan-2-ol;bis(rutherfordium)
CID 177262254
1-(2-hydroxyethoxy)-3-methanidyloxypropan-2-ol;1-methanidyloxy-4-(2-propoxyethoxy)butan-2-ol;rutherfordium
CID 177262277
3-(4-hydroxy-5-methanidyloxypentoxy)propane-1,2-diol;3-(2-hydroxy-3-methanidyloxypropoxy)propane-1,2-diol;1-[3-(2-hydroxy-3-methanidyloxypropoxy)propoxy]-3-methanidyloxypropan-2-ol;bis(rutherfordium)
CID 177273647
bis(1,3-dimethanidyloxypropan-2-ol);bis(3-[2-hydroxy-3-(2-hydroxy-3-methanidyloxypropoxy)propoxy]propanamide);tris(rutherfordium)
CID 172515697
bis(1-methanidyloxy-3-[3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol);rutherfordium
CID 177273640
1,3-dimethanidyloxypropan-2-ol;bis(3-(2-hydroxy-3-methanidyloxypropoxy)propanamide);hexakis(rutherfordium)
CID 172515714

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(2,3-dihydroxy-4-methanidyloxybutoxy)cyclohexyl]oxy-4-methanidyloxybutane-2,3-diol;tris(1-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]-3-methanidyloxypropan-2-ol);tris(rutherfordium)?
The IUPAC name of 1-[3,5-bis(2,3-dihydroxy-4-methanidyloxybutoxy)cyclohexyl]oxy-4-methanidyloxybutane-2,3-diol;tris(1-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]-3-methanidyloxypropan-2-ol);tris(rutherfordium) (CID 177274071) is 1-[3,5-bis(2,3-dihydroxy-4-methanidyloxybutoxy)cyclohexyl]oxy-4-methanidyloxybutane-2,3-diol;tris(1-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]-3-methanidyloxypropan-2-ol);tris(rutherfordium).
What is the SMILES notation for 1-[3,5-bis(2,3-dihydroxy-4-methanidyloxybutoxy)cyclohexyl]oxy-4-methanidyloxybutane-2,3-diol;tris(1-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]-3-methanidyloxypropan-2-ol);tris(rutherfordium)?
The canonical SMILES for 1-[3,5-bis(2,3-dihydroxy-4-methanidyloxybutoxy)cyclohexyl]oxy-4-methanidyloxybutane-2,3-diol;tris(1-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]-3-methanidyloxypropan-2-ol);tris(rutherfordium) is [CH2-]OCC(O)C(O)COC1CC(OCC(O)C(O)CO[CH2-])CC(OCC(O)C(O)CO[CH2-])C1.[CH2-]OCC(O)COCC(O)COCCO.[CH2-]OCC(O)COCC(O)COCCO.[CH2-]OCC(O)COCC(O)COCCO.[Rf].[Rf].[Rf].
What is the InChIKey of 1-[3,5-bis(2,3-dihydroxy-4-methanidyloxybutoxy)cyclohexyl]oxy-4-methanidyloxybutane-2,3-diol;tris(1-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]-3-methanidyloxypropan-2-ol);tris(rutherfordium)?
The InChIKey is DZTPHFHXXNFSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39O12.3C9H19O6.3Rf/c1-28-7-16(22)19(25)10-31-13-4-14(32-11-20(26)17(23)8-29-2)6-15(5-13)33-12-21(27)18(24)9-30-3;3*1-13-4-8(11)6-15-7-9(12)5-14-3-2-10;;;/h13-27H,1-12H2;3*8-12H,1-7H2;;;/q-3;3*-1;;;.
What are the key properties of 1-[3,5-bis(2,3-dihydroxy-4-methanidyloxybutoxy)cyclohexyl]oxy-4-methanidyloxybutane-2,3-diol;tris(1-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]-3-methanidyloxypropan-2-ol);tris(rutherfordium)?
1-[3,5-bis(2,3-dihydroxy-4-methanidyloxybutoxy)cyclohexyl]oxy-4-methanidyloxybutane-2,3-diol;tris(1-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]-3-methanidyloxypropan-2-ol);tris(rutherfordium) has a molecular weight of 1954.27 g/mol, XLogP of -6.46, 48 rotatable bonds, 15 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(2,3-dihydroxy-4-methanidyloxybutoxy)cyclohexyl]oxy-4-methanidyloxybutane-2,3-diol;tris(1-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]-3-methanidyloxypropan-2-ol);tris(rutherfordium) is sourced from PubChem (CID 177274071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).