1-[4-butyl-6-[2-hydroxy-5-[6-(4-hydroxypentyl)-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]naphthalen-2-ol

C38H52O8 — CID 144974486

IUPAC1-[4-butyl-6-[2-hydroxy-5-[6-(4-hydroxypentyl)-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]naphthalen-2-ol
SMILESCCCCC1CC(CC(O)CCCC2CC(CCCC(C)O)OC(c3ccccc3O)O2)OC(c2c(O)ccc3ccccc23)O1
InChIInChI=1S/C38H52O8/c1-3-4-14-28-24-31(46-38(45-28)36-32-17-6-5-12-26(32)20-21-35(36)42)22-27(40)13-10-16-30-23-29(15-9-11-25(2)39)43-37(44-30)33-18-7-8-19-34(33)41/h5-8,12,17-21,25,27-31,37-42H,3-4,9-11,13-16,22-24H2,1-2H3
InChIKeyIMRGNXLLGRFZIG-UHFFFAOYSA-N
MW636.83 g/mol
LogP7.96
Rot. Bonds15

About 1-[4-butyl-6-[2-hydroxy-5-[6-(4-hydroxypentyl)-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]naphthalen-2-ol

1-[4-butyl-6-[2-hydroxy-5-[6-(4-hydroxypentyl)-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]naphthalen-2-ol (PubChem CID 144974486) has the molecular formula C38H52O8 and a molecular weight of 636.83 g/mol. Its IUPAC name is 1-[4-butyl-6-[2-hydroxy-5-[6-(4-hydroxypentyl)-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[4-butyl-6-[2-hydroxy-5-[6-(4-hydroxypentyl)-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]naphthalen-2-ol
PubChem CID144974486
Molecular FormulaC38H52O8
Molecular Weight636.83 g/mol
Exact Mass636.37
IUPAC Name1-[4-butyl-6-[2-hydroxy-5-[6-(4-hydroxypentyl)-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]naphthalen-2-ol
SMILESCCCCC1CC(CC(O)CCCC2CC(CCCC(C)O)OC(c3ccccc3O)O2)OC(c2c(O)ccc3ccccc23)O1
InChIInChI=1S/C38H52O8/c1-3-4-14-28-24-31(46-38(45-28)36-32-17-6-5-12-26(32)20-21-35(36)42)22-27(40)13-10-16-30-23-29(15-9-11-25(2)39)43-37(44-30)33-18-7-8-19-34(33)41/h5-8,12,17-21,25,27-31,37-42H,3-4,9-11,13-16,22-24H2,1-2H3
InChIKeyIMRGNXLLGRFZIG-UHFFFAOYSA-N
XLogP7.96
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.83
LogP ≤ 57.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-[4-butyl-6-[2-hydroxy-5-[6-(4-hydroxypentyl)-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]naphthalen-2-ol with MolForge

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Related Compounds

(3S,4S)-5-((3S,4S)-4,10-dihydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo(g)isochromen-5-yl)-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo(g)isochromene-4,10-diol
CID 10257591
Tricitrinol B
CID 46840960
Phyllamyricoside C
CID 477164
Pyruvate Carboxylase-IN-2
CID 73212402
(2S,3S,4S,5S,6R)-2-[1,3-bis[(7-methoxynaphthalen-2-yl)oxy]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 76325366
(2S,3S,4S,5S,6R)-2-[2,3-bis[(7-methoxynaphthalen-2-yl)oxy]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 76325367
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-9-yl]oxyoxane-3,4,5-triol
CID 145981341
Tricitrinol A
CID 46840959
(3S,4S)-6-[(3S,4S)-4,10-dihydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-4,10-diol
CID 10674720
Phenol, 4,4'-(2,4,8,10-tetraoxaspiro[5.5]undecane-3,9-diyl)bis[2,6-bis(1,1-dimethylethyl)-
CID 170566
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(2-hydroxynaphthalen-1-yl)oxane-3,4,5-triol
CID 162647217
(-)-(4S,5S,7S,10R,20S)-7,12,18-Trihydroxyabieta-8,11,13-trien-20-aldehyde 7,18,20-acetal
CID 53326127

Frequently Asked Questions

What is the IUPAC name of 1-[4-butyl-6-[2-hydroxy-5-[6-(4-hydroxypentyl)-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]naphthalen-2-ol?
The IUPAC name of 1-[4-butyl-6-[2-hydroxy-5-[6-(4-hydroxypentyl)-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]naphthalen-2-ol (CID 144974486) is 1-[4-butyl-6-[2-hydroxy-5-[6-(4-hydroxypentyl)-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]naphthalen-2-ol.
What is the SMILES notation for 1-[4-butyl-6-[2-hydroxy-5-[6-(4-hydroxypentyl)-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]naphthalen-2-ol?
The canonical SMILES for 1-[4-butyl-6-[2-hydroxy-5-[6-(4-hydroxypentyl)-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]naphthalen-2-ol is CCCCC1CC(CC(O)CCCC2CC(CCCC(C)O)OC(c3ccccc3O)O2)OC(c2c(O)ccc3ccccc23)O1.
What is the InChIKey of 1-[4-butyl-6-[2-hydroxy-5-[6-(4-hydroxypentyl)-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]naphthalen-2-ol?
The InChIKey is IMRGNXLLGRFZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52O8/c1-3-4-14-28-24-31(46-38(45-28)36-32-17-6-5-12-26(32)20-21-35(36)42)22-27(40)13-10-16-30-23-29(15-9-11-25(2)39)43-37(44-30)33-18-7-8-19-34(33)41/h5-8,12,17-21,25,27-31,37-42H,3-4,9-11,13-16,22-24H2,1-2H3.
What are the key properties of 1-[4-butyl-6-[2-hydroxy-5-[6-(4-hydroxypentyl)-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]naphthalen-2-ol?
1-[4-butyl-6-[2-hydroxy-5-[6-(4-hydroxypentyl)-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]naphthalen-2-ol has a molecular weight of 636.83 g/mol, XLogP of 7.96, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-butyl-6-[2-hydroxy-5-[6-(4-hydroxypentyl)-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]naphthalen-2-ol is sourced from PubChem (CID 144974486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).