(2S,3R,4S,5S,6R)-2-[4-[(3S,5S)-3,5-dihydroxydecyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C23H38O9 — CID 10551845

IUPAC(2S,3R,4S,5S,6R)-2-[4-[(3S,5S)-3,5-dihydroxydecyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCC[C@H](O)C[C@@H](O)CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1
InChIInChI=1S/C23H38O9/c1-3-4-5-6-15(25)12-16(26)9-7-14-8-10-17(18(11-14)30-2)31-23-22(29)21(28)20(27)19(13-24)32-23/h8,10-11,15-16,19-29H,3-7,9,12-13H2,1-2H3/t15-,16-,19+,20+,21-,22+,23+/m0/s1
InChIKeyNIZBVVCYJIIIMW-MTLKXPBVSA-N
MW458.55 g/mol
LogP0.50
Rot. Bonds13

About (2S,3R,4S,5S,6R)-2-[4-[(3S,5S)-3,5-dihydroxydecyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[4-[(3S,5S)-3,5-dihydroxydecyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 10551845) has the molecular formula C23H38O9 and a molecular weight of 458.55 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[4-[(3S,5S)-3,5-dihydroxydecyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[4-[(3S,5S)-3,5-dihydroxydecyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID10551845
Molecular FormulaC23H38O9
Molecular Weight458.55 g/mol
Exact Mass458.25
IUPAC Name(2S,3R,4S,5S,6R)-2-[4-[(3S,5S)-3,5-dihydroxydecyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCC[C@H](O)C[C@@H](O)CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1
InChIInChI=1S/C23H38O9/c1-3-4-5-6-15(25)12-16(26)9-7-14-8-10-17(18(11-14)30-2)31-23-22(29)21(28)20(27)19(13-24)32-23/h8,10-11,15-16,19-29H,3-7,9,12-13H2,1-2H3/t15-,16-,19+,20+,21-,22+,23+/m0/s1
InChIKeyNIZBVVCYJIIIMW-MTLKXPBVSA-N
XLogP0.50
TPSA149.07 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.55
LogP ≤ 50.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxy-4-propylphenoxy)oxane-3,4,5-triol
CID 46186820
2-[4-(2-hydroxyethyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 74124623
2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
CID 69086659
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
CID 71254851
[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl decanoate
CID 149251651
N-[[3-methoxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]nonanamide
CID 102380102
N-[[3-methoxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]nonanamide
CID 67847950
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-methoxy-4-[3-[2,3,4-trimethoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propyl]phenoxy]oxane-3,4,5-triol
CID 11050661
ethyl 3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoate
CID 163184187
(2R,3R,4S,5S,6R)-2-[(3S,5S)-5-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-7-(4-methoxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57332765
(3R,5S)-1-(3-hydroxy-4-methoxyphenyl)dodecane-3,5-diol
CID 163030522
ethane;1-(4-hydroxy-3-methoxyphenyl)decane-3,5-diol
CID 156738617

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[4-[(3S,5S)-3,5-dihydroxydecyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[4-[(3S,5S)-3,5-dihydroxydecyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 10551845) is (2S,3R,4S,5S,6R)-2-[4-[(3S,5S)-3,5-dihydroxydecyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[4-[(3S,5S)-3,5-dihydroxydecyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[4-[(3S,5S)-3,5-dihydroxydecyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCC[C@H](O)C[C@@H](O)CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[4-[(3S,5S)-3,5-dihydroxydecyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is NIZBVVCYJIIIMW-MTLKXPBVSA-N. The full InChI is InChI=1S/C23H38O9/c1-3-4-5-6-15(25)12-16(26)9-7-14-8-10-17(18(11-14)30-2)31-23-22(29)21(28)20(27)19(13-24)32-23/h8,10-11,15-16,19-29H,3-7,9,12-13H2,1-2H3/t15-,16-,19+,20+,21-,22+,23+/m0/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[4-[(3S,5S)-3,5-dihydroxydecyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[4-[(3S,5S)-3,5-dihydroxydecyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 458.55 g/mol, XLogP of 0.50, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[4-[(3S,5S)-3,5-dihydroxydecyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 10551845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).