2-[3-[(4-cyclohexyloxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol

C26H34O4 — CID 77424217

IUPAC2-[3-[(4-cyclohexyloxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol
SMILESCc1ccc(C2CC(O)CC(CO)O2)cc1Cc1ccc(OC2CCCCC2)cc1
InChIInChI=1S/C26H34O4/c1-18-7-10-20(26-16-22(28)15-25(17-27)30-26)14-21(18)13-19-8-11-24(12-9-19)29-23-5-3-2-4-6-23/h7-12,14,22-23,25-28H,2-6,13,15-17H2,1H3
InChIKeyNXIOLQNRTNRSJG-UHFFFAOYSA-N
MW410.55 g/mol
LogP4.87
Rot. Bonds6

About 2-[3-[(4-cyclohexyloxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol

2-[3-[(4-cyclohexyloxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol (PubChem CID 77424217) has the molecular formula C26H34O4 and a molecular weight of 410.55 g/mol. Its IUPAC name is 2-[3-[(4-cyclohexyloxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol.

Molecular Properties

Compound Name2-[3-[(4-cyclohexyloxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol
PubChem CID77424217
Molecular FormulaC26H34O4
Molecular Weight410.55 g/mol
Exact Mass410.25
IUPAC Name2-[3-[(4-cyclohexyloxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol
SMILESCc1ccc(C2CC(O)CC(CO)O2)cc1Cc1ccc(OC2CCCCC2)cc1
InChIInChI=1S/C26H34O4/c1-18-7-10-20(26-16-22(28)15-25(17-27)30-26)14-21(18)13-19-8-11-24(12-9-19)29-23-5-3-2-4-6-23/h7-12,14,22-23,25-28H,2-6,13,15-17H2,1H3
InChIKeyNXIOLQNRTNRSJG-UHFFFAOYSA-N
XLogP4.87
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R,4R,5S,6R)-2-[3-[(4-cyclohexyloxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrate
CID 143419862
2-[3-cyclobutyloxy-5-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol
CID 143739479
(2S,4R,6S)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 126546570
4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[4-(oxolan-3-yloxy)phenyl]methyl]benzonitrile
CID 143526204
2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol;ethane;methoxymethane
CID 144801640
2-[3-[(4-ethyl-3-fluorophenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol
CID 143209493
tert-butyl 4-[4-[[2-chloro-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]piperidine-1-carboxylate
CID 77424211
2-[4-bromo-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 123569394
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143981727
(2R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;methanol
CID 144726733
(2S,3R,4R,5S,6R)-2-[3-[[4-[(1R)-3-hydroxycyclopentyl]oxyphenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 143419856
(2R,4R,6S)-2-[4-cyclopropyl-3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143726154

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-cyclohexyloxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol?
The IUPAC name of 2-[3-[(4-cyclohexyloxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol (CID 77424217) is 2-[3-[(4-cyclohexyloxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol.
What is the SMILES notation for 2-[3-[(4-cyclohexyloxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol?
The canonical SMILES for 2-[3-[(4-cyclohexyloxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol is Cc1ccc(C2CC(O)CC(CO)O2)cc1Cc1ccc(OC2CCCCC2)cc1.
What is the InChIKey of 2-[3-[(4-cyclohexyloxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol?
The InChIKey is NXIOLQNRTNRSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O4/c1-18-7-10-20(26-16-22(28)15-25(17-27)30-26)14-21(18)13-19-8-11-24(12-9-19)29-23-5-3-2-4-6-23/h7-12,14,22-23,25-28H,2-6,13,15-17H2,1H3.
What are the key properties of 2-[3-[(4-cyclohexyloxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol?
2-[3-[(4-cyclohexyloxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol has a molecular weight of 410.55 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-cyclohexyloxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol is sourced from PubChem (CID 77424217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).