2-(hydroxymethyl)-6-methoxy-4,5-bis[(1-octyltriazol-4-yl)methoxy]oxan-3-ol

C29H52N6O6 — CID 71588093

IUPAC2-(hydroxymethyl)-6-methoxy-4,5-bis[(1-octyltriazol-4-yl)methoxy]oxan-3-ol
SMILESCCCCCCCCn1cc(COC2C(OC)OC(CO)C(O)C2OCc2cn(CCCCCCCC)nn2)nn1
InChIInChI=1S/C29H52N6O6/c1-4-6-8-10-12-14-16-34-18-23(30-32-34)21-39-27-26(37)25(20-36)41-29(38-3)28(27)40-22-24-19-35(33-31-24)17-15-13-11-9-7-5-2/h18-19,25-29,36-37H,4-17,20-22H2,1-3H3
InChIKeyHPRWAKYTCFQBEL-UHFFFAOYSA-N
MW580.77 g/mol
LogP3.79
Rot. Bonds22

About 2-(hydroxymethyl)-6-methoxy-4,5-bis[(1-octyltriazol-4-yl)methoxy]oxan-3-ol

2-(hydroxymethyl)-6-methoxy-4,5-bis[(1-octyltriazol-4-yl)methoxy]oxan-3-ol (PubChem CID 71588093) has the molecular formula C29H52N6O6 and a molecular weight of 580.77 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-methoxy-4,5-bis[(1-octyltriazol-4-yl)methoxy]oxan-3-ol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-methoxy-4,5-bis[(1-octyltriazol-4-yl)methoxy]oxan-3-ol
PubChem CID71588093
Molecular FormulaC29H52N6O6
Molecular Weight580.77 g/mol
Exact Mass580.39
IUPAC Name2-(hydroxymethyl)-6-methoxy-4,5-bis[(1-octyltriazol-4-yl)methoxy]oxan-3-ol
SMILESCCCCCCCCn1cc(COC2C(OC)OC(CO)C(O)C2OCc2cn(CCCCCCCC)nn2)nn1
InChIInChI=1S/C29H52N6O6/c1-4-6-8-10-12-14-16-34-18-23(30-32-34)21-39-27-26(37)25(20-36)41-29(38-3)28(27)40-22-24-19-35(33-31-24)17-15-13-11-9-7-5-2/h18-19,25-29,36-37H,4-17,20-22H2,1-3H3
InChIKeyHPRWAKYTCFQBEL-UHFFFAOYSA-N
XLogP3.79
TPSA138.80 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.77
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-(hydroxymethyl)-6-methoxy-4,5-bis[(1-octyltriazol-4-yl)methoxy]oxan-3-ol with MolForge

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Related Compounds

(2R,3S,4R,5R,6R)-5-amino-2-(hydroxymethyl)-6-[(1-tetradecyltriazol-4-yl)methoxy]oxane-3,4-diol
CID 53466618
(2R,3R,4S,5R,6S)-2-[(1-octadecyltriazol-4-yl)methoxy]-6-[[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1-octadecyltriazol-4-yl)methoxy]oxan-2-yl]methyldisulfanyl]methyl]oxane-3,4,5-triol
CID 102266803
[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris[9-[4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]nonanoyloxy]oxan-2-yl]methyl 9-[4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]nonanoate
CID 102393082
(2S,3R,4S,5S,6R)-2-[[1-(2-butyloctyl)triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102450681
3-[4-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31S,33R,35S,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-39,41,43,45,47,49-hexakis[[1-(3-azaniumylpropyl)triazol-4-yl]methoxy]-5,10,15,20,25,30,35-heptakis(dodecylsulfanylmethyl)-36,38,40,42,44,46,48-heptahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-37-yl]oxymethyl]triazol-1-yl]propylazanium
CID 102486536
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[[1-(4-nitrophenyl)triazol-4-yl]methoxy]oxan-3-ol
CID 53390628
(2S,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6R)-2-[2-[4-[[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59053329
(2S,3S,4S,5S,6R)-2-[2-[2-[2-[2-[2-[2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 139212609
(2R,3R,4S,5R,6R)-4-dodecoxy-2-(hydroxymethyl)-5,6-dioctoxyoxan-3-ol
CID 101366680
[(2R,3S,4R)-3,5-dimethoxy-4-octadecoxyoxolan-2-yl]methanol
CID 22828524
(2S,3S,4S)-4-amino-2-[(1-dodecyltriazol-4-yl)methoxymethyl]oxolan-3-ol
CID 73054245
(2S,3S,4S)-4-amino-2-[(1-decyltriazol-4-yl)methoxymethyl]oxolan-3-ol
CID 73054244

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-methoxy-4,5-bis[(1-octyltriazol-4-yl)methoxy]oxan-3-ol?
The IUPAC name of 2-(hydroxymethyl)-6-methoxy-4,5-bis[(1-octyltriazol-4-yl)methoxy]oxan-3-ol (CID 71588093) is 2-(hydroxymethyl)-6-methoxy-4,5-bis[(1-octyltriazol-4-yl)methoxy]oxan-3-ol.
What is the SMILES notation for 2-(hydroxymethyl)-6-methoxy-4,5-bis[(1-octyltriazol-4-yl)methoxy]oxan-3-ol?
The canonical SMILES for 2-(hydroxymethyl)-6-methoxy-4,5-bis[(1-octyltriazol-4-yl)methoxy]oxan-3-ol is CCCCCCCCn1cc(COC2C(OC)OC(CO)C(O)C2OCc2cn(CCCCCCCC)nn2)nn1.
What is the InChIKey of 2-(hydroxymethyl)-6-methoxy-4,5-bis[(1-octyltriazol-4-yl)methoxy]oxan-3-ol?
The InChIKey is HPRWAKYTCFQBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52N6O6/c1-4-6-8-10-12-14-16-34-18-23(30-32-34)21-39-27-26(37)25(20-36)41-29(38-3)28(27)40-22-24-19-35(33-31-24)17-15-13-11-9-7-5-2/h18-19,25-29,36-37H,4-17,20-22H2,1-3H3.
What are the key properties of 2-(hydroxymethyl)-6-methoxy-4,5-bis[(1-octyltriazol-4-yl)methoxy]oxan-3-ol?
2-(hydroxymethyl)-6-methoxy-4,5-bis[(1-octyltriazol-4-yl)methoxy]oxan-3-ol has a molecular weight of 580.77 g/mol, XLogP of 3.79, 22 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-methoxy-4,5-bis[(1-octyltriazol-4-yl)methoxy]oxan-3-ol is sourced from PubChem (CID 71588093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).