(3R,5S,6R)-6-[4-(3,5-dimethylhexyl)phenoxy]-2-(hydroxymethyl)-5-methyloxane-3,4-diol

C21H34O5 — CID 174089970

IUPAC(3R,5S,6R)-6-[4-(3,5-dimethylhexyl)phenoxy]-2-(hydroxymethyl)-5-methyloxane-3,4-diol
SMILESCC(C)CC(C)CCc1ccc(O[C@H]2OC(CO)[C@H](O)C(O)[C@@H]2C)cc1
InChIInChI=1S/C21H34O5/c1-13(2)11-14(3)5-6-16-7-9-17(10-8-16)25-21-15(4)19(23)20(24)18(12-22)26-21/h7-10,13-15,18-24H,5-6,11-12H2,1-4H3/t14?,15-,18?,19?,20-,21-/m0/s1
InChIKeyPYOKXAJOUGXPFF-MJBODLLOSA-N
MW366.50 g/mol
LogP2.76
Rot. Bonds8

About (3R,5S,6R)-6-[4-(3,5-dimethylhexyl)phenoxy]-2-(hydroxymethyl)-5-methyloxane-3,4-diol

(3R,5S,6R)-6-[4-(3,5-dimethylhexyl)phenoxy]-2-(hydroxymethyl)-5-methyloxane-3,4-diol (PubChem CID 174089970) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is (3R,5S,6R)-6-[4-(3,5-dimethylhexyl)phenoxy]-2-(hydroxymethyl)-5-methyloxane-3,4-diol.

Molecular Properties

Compound Name(3R,5S,6R)-6-[4-(3,5-dimethylhexyl)phenoxy]-2-(hydroxymethyl)-5-methyloxane-3,4-diol
PubChem CID174089970
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Name(3R,5S,6R)-6-[4-(3,5-dimethylhexyl)phenoxy]-2-(hydroxymethyl)-5-methyloxane-3,4-diol
SMILESCC(C)CC(C)CCc1ccc(O[C@H]2OC(CO)[C@H](O)C(O)[C@@H]2C)cc1
InChIInChI=1S/C21H34O5/c1-13(2)11-14(3)5-6-16-7-9-17(10-8-16)25-21-15(4)19(23)20(24)18(12-22)26-21/h7-10,13-15,18-24H,5-6,11-12H2,1-4H3/t14?,15-,18?,19?,20-,21-/m0/s1
InChIKeyPYOKXAJOUGXPFF-MJBODLLOSA-N
XLogP2.76
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R,5S,6R)-6-[4-(3,5-dimethylhexyl)phenoxy]-2-(hydroxymethyl)-5-methyloxane-3,4-diol with MolForge

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Related Compounds

2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-(3-hydroxybutyl)phenoxy]oxane-3,4,5-triol
CID 85276690
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-(4-propylphenoxy)oxane-3,4,5-triol
CID 124914124
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-(4-methoxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol
CID 163023141
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol
CID 162953040
(2S,3R,4R,5R)-2-(hydroxymethyl)-5-(4-hydroxyphenoxy)oxolane-3,4-diol
CID 54430133
[3-(4-ethylphenoxy)oxiran-2-yl]methanol
CID 174303126
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol;methanol
CID 90002408
3-[4-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid
CID 174028306
(3S,4R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 146852325
(3S,5S,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 90056515
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4,5-triol
CID 26917484

Frequently Asked Questions

What is the IUPAC name of (3R,5S,6R)-6-[4-(3,5-dimethylhexyl)phenoxy]-2-(hydroxymethyl)-5-methyloxane-3,4-diol?
The IUPAC name of (3R,5S,6R)-6-[4-(3,5-dimethylhexyl)phenoxy]-2-(hydroxymethyl)-5-methyloxane-3,4-diol (CID 174089970) is (3R,5S,6R)-6-[4-(3,5-dimethylhexyl)phenoxy]-2-(hydroxymethyl)-5-methyloxane-3,4-diol.
What is the SMILES notation for (3R,5S,6R)-6-[4-(3,5-dimethylhexyl)phenoxy]-2-(hydroxymethyl)-5-methyloxane-3,4-diol?
The canonical SMILES for (3R,5S,6R)-6-[4-(3,5-dimethylhexyl)phenoxy]-2-(hydroxymethyl)-5-methyloxane-3,4-diol is CC(C)CC(C)CCc1ccc(O[C@H]2OC(CO)[C@H](O)C(O)[C@@H]2C)cc1.
What is the InChIKey of (3R,5S,6R)-6-[4-(3,5-dimethylhexyl)phenoxy]-2-(hydroxymethyl)-5-methyloxane-3,4-diol?
The InChIKey is PYOKXAJOUGXPFF-MJBODLLOSA-N. The full InChI is InChI=1S/C21H34O5/c1-13(2)11-14(3)5-6-16-7-9-17(10-8-16)25-21-15(4)19(23)20(24)18(12-22)26-21/h7-10,13-15,18-24H,5-6,11-12H2,1-4H3/t14?,15-,18?,19?,20-,21-/m0/s1.
What are the key properties of (3R,5S,6R)-6-[4-(3,5-dimethylhexyl)phenoxy]-2-(hydroxymethyl)-5-methyloxane-3,4-diol?
(3R,5S,6R)-6-[4-(3,5-dimethylhexyl)phenoxy]-2-(hydroxymethyl)-5-methyloxane-3,4-diol has a molecular weight of 366.50 g/mol, XLogP of 2.76, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,6R)-6-[4-(3,5-dimethylhexyl)phenoxy]-2-(hydroxymethyl)-5-methyloxane-3,4-diol is sourced from PubChem (CID 174089970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).