2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(5-butoxypentoxy)oxane-3,4,5-triol

C36H48O9 — CID 164788382

IUPAC2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(5-butoxypentoxy)oxane-3,4,5-triol
SMILESCCCCOCCCCCOC1OC(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C(O)C(O)C1O
InChIInChI=1S/C36H48O9/c1-4-5-22-42-23-10-7-11-24-43-35-34(39)33(38)32(37)31(45-35)25-44-36(26-12-8-6-9-13-26,27-14-18-29(40-2)19-15-27)28-16-20-30(41-3)21-17-28/h6,8-9,12-21,31-35,37-39H,4-5,7,10-11,22-25H2,1-3H3
InChIKeyFHFTVFUQDXIIKK-UHFFFAOYSA-N
MW624.77 g/mol
LogP4.82
Rot. Bonds18

About 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(5-butoxypentoxy)oxane-3,4,5-triol

2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(5-butoxypentoxy)oxane-3,4,5-triol (PubChem CID 164788382) has the molecular formula C36H48O9 and a molecular weight of 624.77 g/mol. Its IUPAC name is 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(5-butoxypentoxy)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(5-butoxypentoxy)oxane-3,4,5-triol
PubChem CID164788382
Molecular FormulaC36H48O9
Molecular Weight624.77 g/mol
Exact Mass624.33
IUPAC Name2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(5-butoxypentoxy)oxane-3,4,5-triol
SMILESCCCCOCCCCCOC1OC(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C(O)C(O)C1O
InChIInChI=1S/C36H48O9/c1-4-5-22-42-23-10-7-11-24-43-35-34(39)33(38)32(37)31(45-35)25-44-36(26-12-8-6-9-13-26,27-14-18-29(40-2)19-15-27)28-16-20-30(41-3)21-17-28/h6,8-9,12-21,31-35,37-39H,4-5,7,10-11,22-25H2,1-3H3
InChIKeyFHFTVFUQDXIIKK-UHFFFAOYSA-N
XLogP4.82
TPSA116.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.77
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5R)-2-decoxy-5-(trityloxymethyl)oxolane-3,4-diol
CID 153365555
(2S,3S,4S,5S,6R)-2-methoxy-6-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxane-3,4,5-triol
CID 10994273
(2S,3R,4S,5R)-2-methoxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolane-3,4-diol
CID 102329501
(2R,3R,4S,5R,6R)-2-methoxy-6-(trityloxymethyl)oxane-3,4,5-triol
CID 21139713
(2S,3R,4R,5S,6S)-2-methoxy-6-(trityloxymethyl)oxane-3,4,5-triol
CID 7332588
4-[3,4,5-trihydroxy-6-(trityloxymethyl)oxan-2-yl]oxybutanoic acid
CID 146231174
2-methoxy-5-(trityloxymethyl)oxolane-3,4-diol
CID 618218
(2S,3R,4S,5R)-2-methoxy-5-(trityloxymethyl)oxolane-3,4-diol
CID 70409526
(2S,3S,4S,5S,6R)-2-phenylmethoxy-6-(trityloxymethyl)oxane-3,4,5-triol
CID 10459079
(2S,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(trityloxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
CID 171126524
(2S,3R,4S,5R)-2,3-dimethoxy-4-octadecoxy-5-(trityloxymethyl)oxolane
CID 54497199
(2R,3R,4S,5R)-2,3-dimethoxy-4-octadecoxy-5-(trityloxymethyl)oxolane
CID 13336188

Frequently Asked Questions

What is the IUPAC name of 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(5-butoxypentoxy)oxane-3,4,5-triol?
The IUPAC name of 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(5-butoxypentoxy)oxane-3,4,5-triol (CID 164788382) is 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(5-butoxypentoxy)oxane-3,4,5-triol.
What is the SMILES notation for 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(5-butoxypentoxy)oxane-3,4,5-triol?
The canonical SMILES for 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(5-butoxypentoxy)oxane-3,4,5-triol is CCCCOCCCCCOC1OC(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C(O)C(O)C1O.
What is the InChIKey of 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(5-butoxypentoxy)oxane-3,4,5-triol?
The InChIKey is FHFTVFUQDXIIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48O9/c1-4-5-22-42-23-10-7-11-24-43-35-34(39)33(38)32(37)31(45-35)25-44-36(26-12-8-6-9-13-26,27-14-18-29(40-2)19-15-27)28-16-20-30(41-3)21-17-28/h6,8-9,12-21,31-35,37-39H,4-5,7,10-11,22-25H2,1-3H3.
What are the key properties of 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(5-butoxypentoxy)oxane-3,4,5-triol?
2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(5-butoxypentoxy)oxane-3,4,5-triol has a molecular weight of 624.77 g/mol, XLogP of 4.82, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(5-butoxypentoxy)oxane-3,4,5-triol is sourced from PubChem (CID 164788382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).