(2S,3R,4S,5R,6R)-2-(4-hexoxy-2,3,6-trimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

C21H34O7 — CID 10046424

IUPAC(2S,3R,4S,5R,6R)-2-(4-hexoxy-2,3,6-trimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCOc1cc(C)c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(C)c1C
InChIInChI=1S/C21H34O7/c1-5-6-7-8-9-26-15-10-12(2)20(14(4)13(15)3)28-21-19(25)18(24)17(23)16(11-22)27-21/h10,16-19,21-25H,5-9,11H2,1-4H3/t16-,17+,18+,19-,21+/m1/s1
InChIKeyBUNYWFFPZZKCNF-CWVBCOCOSA-N
MW398.50 g/mol
LogP1.75
Rot. Bonds9

About (2S,3R,4S,5R,6R)-2-(4-hexoxy-2,3,6-trimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5R,6R)-2-(4-hexoxy-2,3,6-trimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 10046424) has the molecular formula C21H34O7 and a molecular weight of 398.50 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-(4-hexoxy-2,3,6-trimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-2-(4-hexoxy-2,3,6-trimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID10046424
Molecular FormulaC21H34O7
Molecular Weight398.50 g/mol
Exact Mass398.23
IUPAC Name(2S,3R,4S,5R,6R)-2-(4-hexoxy-2,3,6-trimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCOc1cc(C)c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(C)c1C
InChIInChI=1S/C21H34O7/c1-5-6-7-8-9-26-15-10-12(2)20(14(4)13(15)3)28-21-19(25)18(24)17(23)16(11-22)27-21/h10,16-19,21-25H,5-9,11H2,1-4H3/t16-,17+,18+,19-,21+/m1/s1
InChIKeyBUNYWFFPZZKCNF-CWVBCOCOSA-N
XLogP1.75
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5R,6R)-2-(4-hexoxy-2,3,6-trimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10000931
(2S,3R,4S,5S,6R)-2-(4-decoxy-2,3,6-trimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10321753
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(4-undecoxyphenyl)phenoxy]oxane-3,4,5-triol
CID 102054405
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-hexoxy-2,3,6-trimethylphenoxy)oxan-2-yl]methyl acetate
CID 10460584
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-hexoxy-2,3,6-trimethylphenoxy)oxan-2-yl]methyl acetate
CID 10437916
decyl 3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 54751916
(3S,4R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 24802436
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-nonoxyoxane-3,4,5-triol
CID 67410580
(3R,4S,5R,6R)-2-decoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22879297
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-octadecoxyoxane-3,4,5-triol
CID 54350959
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 67412174
(3R,4R,5R,6R)-2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 12986433

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-(4-hexoxy-2,3,6-trimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R,6R)-2-(4-hexoxy-2,3,6-trimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 10046424) is (2S,3R,4S,5R,6R)-2-(4-hexoxy-2,3,6-trimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R,6R)-2-(4-hexoxy-2,3,6-trimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R,6R)-2-(4-hexoxy-2,3,6-trimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCOc1cc(C)c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(C)c1C.
What is the InChIKey of (2S,3R,4S,5R,6R)-2-(4-hexoxy-2,3,6-trimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is BUNYWFFPZZKCNF-CWVBCOCOSA-N. The full InChI is InChI=1S/C21H34O7/c1-5-6-7-8-9-26-15-10-12(2)20(14(4)13(15)3)28-21-19(25)18(24)17(23)16(11-22)27-21/h10,16-19,21-25H,5-9,11H2,1-4H3/t16-,17+,18+,19-,21+/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-2-(4-hexoxy-2,3,6-trimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5R,6R)-2-(4-hexoxy-2,3,6-trimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 398.50 g/mol, XLogP of 1.75, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-2-(4-hexoxy-2,3,6-trimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 10046424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).