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

C25H42O7 — CID 10321753

IUPAC(2S,3R,4S,5S,6R)-2-(4-decoxy-2,3,6-trimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCOc1cc(C)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(C)c1C
InChIInChI=1S/C25H42O7/c1-5-6-7-8-9-10-11-12-13-30-19-14-16(2)24(18(4)17(19)3)32-25-23(29)22(28)21(27)20(15-26)31-25/h14,20-23,25-29H,5-13,15H2,1-4H3/t20-,21-,22+,23-,25+/m1/s1
InChIKeyHMBPALAHNRUDLH-ABMICEGHSA-N
MW454.60 g/mol
LogP3.31
Rot. Bonds13

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

(2S,3R,4S,5S,6R)-2-(4-decoxy-2,3,6-trimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 10321753) has the molecular formula C25H42O7 and a molecular weight of 454.60 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-(4-decoxy-2,3,6-trimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-(4-decoxy-2,3,6-trimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID10321753
Molecular FormulaC25H42O7
Molecular Weight454.60 g/mol
Exact Mass454.29
IUPAC Name(2S,3R,4S,5S,6R)-2-(4-decoxy-2,3,6-trimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCOc1cc(C)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(C)c1C
InChIInChI=1S/C25H42O7/c1-5-6-7-8-9-10-11-12-13-30-19-14-16(2)24(18(4)17(19)3)32-25-23(29)22(28)21(27)20(15-26)31-25/h14,20-23,25-29H,5-13,15H2,1-4H3/t20-,21-,22+,23-,25+/m1/s1
InChIKeyHMBPALAHNRUDLH-ABMICEGHSA-N
XLogP3.31
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 53.31
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,5R,6R)-2-(4-hexoxy-2,3,6-trimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10046424
(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
(2R,3R,4S,5R)-2-dodecoxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 101009516

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-(4-decoxy-2,3,6-trimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-(4-decoxy-2,3,6-trimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 10321753) is (2S,3R,4S,5S,6R)-2-(4-decoxy-2,3,6-trimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-(4-decoxy-2,3,6-trimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-(4-decoxy-2,3,6-trimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCCCCOc1cc(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,5S,6R)-2-(4-decoxy-2,3,6-trimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is HMBPALAHNRUDLH-ABMICEGHSA-N. The full InChI is InChI=1S/C25H42O7/c1-5-6-7-8-9-10-11-12-13-30-19-14-16(2)24(18(4)17(19)3)32-25-23(29)22(28)21(27)20(15-26)31-25/h14,20-23,25-29H,5-13,15H2,1-4H3/t20-,21-,22+,23-,25+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-(4-decoxy-2,3,6-trimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-(4-decoxy-2,3,6-trimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 454.60 g/mol, XLogP of 3.31, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-(4-decoxy-2,3,6-trimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 10321753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).