(2R,3S,4R,5S,6S)-2-[2-[2-[2-[4-(hydroxymethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]-6-methyloxane-3,4,5-triol

C15H27N3O8 — CID 118722980

IUPAC(2R,3S,4R,5S,6S)-2-[2-[2-[2-[4-(hydroxymethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]-6-methyloxane-3,4,5-triol
SMILESC[C@@H]1O[C@@H](OCCOCCOCCn2cc(CO)nn2)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H27N3O8/c1-10-12(20)13(21)14(22)15(26-10)25-7-6-24-5-4-23-3-2-18-8-11(9-19)16-17-18/h8,10,12-15,19-22H,2-7,9H2,1H3/t10-,12+,13+,14-,15+/m0/s1
InChIKeyMRTVJZGULPIGCI-INMIOYRUSA-N
MW377.39 g/mol
LogP-2.35
Rot. Bonds11

About (2R,3S,4R,5S,6S)-2-[2-[2-[2-[4-(hydroxymethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]-6-methyloxane-3,4,5-triol

(2R,3S,4R,5S,6S)-2-[2-[2-[2-[4-(hydroxymethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]-6-methyloxane-3,4,5-triol (PubChem CID 118722980) has the molecular formula C15H27N3O8 and a molecular weight of 377.39 g/mol. Its IUPAC name is (2R,3S,4R,5S,6S)-2-[2-[2-[2-[4-(hydroxymethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5S,6S)-2-[2-[2-[2-[4-(hydroxymethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]-6-methyloxane-3,4,5-triol
PubChem CID118722980
Molecular FormulaC15H27N3O8
Molecular Weight377.39 g/mol
Exact Mass377.18
IUPAC Name(2R,3S,4R,5S,6S)-2-[2-[2-[2-[4-(hydroxymethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]-6-methyloxane-3,4,5-triol
SMILESC[C@@H]1O[C@@H](OCCOCCOCCn2cc(CO)nn2)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H27N3O8/c1-10-12(20)13(21)14(22)15(26-10)25-7-6-24-5-4-23-3-2-18-8-11(9-19)16-17-18/h8,10,12-15,19-22H,2-7,9H2,1H3/t10-,12+,13+,14-,15+/m0/s1
InChIKeyMRTVJZGULPIGCI-INMIOYRUSA-N
XLogP-2.35
TPSA148.55 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.39
LogP ≤ 5-2.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,6S)-2-[2-[2-[2-[4-(hydroxymethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]-6-methyloxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5S,6S)-2-[2-[2-[2-[4-(hydroxymethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]-6-methyloxane-3,4,5-triol (CID 118722980) is (2R,3S,4R,5S,6S)-2-[2-[2-[2-[4-(hydroxymethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]-6-methyloxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5S,6S)-2-[2-[2-[2-[4-(hydroxymethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]-6-methyloxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5S,6S)-2-[2-[2-[2-[4-(hydroxymethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]-6-methyloxane-3,4,5-triol is C[C@@H]1O[C@@H](OCCOCCOCCn2cc(CO)nn2)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5S,6S)-2-[2-[2-[2-[4-(hydroxymethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]-6-methyloxane-3,4,5-triol?
The InChIKey is MRTVJZGULPIGCI-INMIOYRUSA-N. The full InChI is InChI=1S/C15H27N3O8/c1-10-12(20)13(21)14(22)15(26-10)25-7-6-24-5-4-23-3-2-18-8-11(9-19)16-17-18/h8,10,12-15,19-22H,2-7,9H2,1H3/t10-,12+,13+,14-,15+/m0/s1.
What are the key properties of (2R,3S,4R,5S,6S)-2-[2-[2-[2-[4-(hydroxymethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]-6-methyloxane-3,4,5-triol?
(2R,3S,4R,5S,6S)-2-[2-[2-[2-[4-(hydroxymethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]-6-methyloxane-3,4,5-triol has a molecular weight of 377.39 g/mol, XLogP of -2.35, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S,6S)-2-[2-[2-[2-[4-(hydroxymethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 118722980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).