(2R,3S,4S,5S,6R)-2-[[4-(cyclopenta-1,3-dien-1-ylmethyl)triazol-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C15H21N3O6 — CID 102282426

IUPAC(2R,3S,4S,5S,6R)-2-[[4-(cyclopenta-1,3-dien-1-ylmethyl)triazol-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](OCn2cc(CC3=CC=CC3)nn2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H21N3O6/c19-7-11-12(20)13(21)14(22)15(24-11)23-8-18-6-10(16-17-18)5-9-3-1-2-4-9/h1-3,6,11-15,19-22H,4-5,7-8H2/t11-,12-,13+,14+,15+/m1/s1
InChIKeyDAULXJUTERVZKH-MRLBHPIUSA-N
MW339.35 g/mol
LogP-1.52
Rot. Bonds6

About (2R,3S,4S,5S,6R)-2-[[4-(cyclopenta-1,3-dien-1-ylmethyl)triazol-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3S,4S,5S,6R)-2-[[4-(cyclopenta-1,3-dien-1-ylmethyl)triazol-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 102282426) has the molecular formula C15H21N3O6 and a molecular weight of 339.35 g/mol. Its IUPAC name is (2R,3S,4S,5S,6R)-2-[[4-(cyclopenta-1,3-dien-1-ylmethyl)triazol-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6R)-2-[[4-(cyclopenta-1,3-dien-1-ylmethyl)triazol-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID102282426
Molecular FormulaC15H21N3O6
Molecular Weight339.35 g/mol
Exact Mass339.14
IUPAC Name(2R,3S,4S,5S,6R)-2-[[4-(cyclopenta-1,3-dien-1-ylmethyl)triazol-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](OCn2cc(CC3=CC=CC3)nn2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H21N3O6/c19-7-11-12(20)13(21)14(22)15(24-11)23-8-18-6-10(16-17-18)5-9-3-1-2-4-9/h1-3,6,11-15,19-22H,4-5,7-8H2/t11-,12-,13+,14+,15+/m1/s1
InChIKeyDAULXJUTERVZKH-MRLBHPIUSA-N
XLogP-1.52
TPSA130.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 5-1.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R,3S,4S,5S,6R)-2-[[4-(cyclopenta-1,3-dien-1-ylmethyl)triazol-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[2-[1-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[[4-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]triazol-1-yl]methoxy]oxan-2-yl]methoxymethyl]triazol-4-yl]oxyethoxy]oxane-3,4,5-triol
CID 101463758
(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,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[1-[[4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-2-yl]methyl]triazol-4-yl]methoxy]oxane-3,4,5-triol
CID 122203978
2-[7-[[1-[2-[2-[2-[[1-[(2-hydroxycyclobutyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]heptoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118261181
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[4-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-1-yl]-2-[[4-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-1-yl]methyl]oxan-3-yl]oxy-4,5-dihydroxy-2-[[4-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-1-yl]methyl]oxan-3-yl]oxy-6-[[4-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-1-yl]methyl]oxane-3,4,5-triol
CID 23727128
(2S,3R,4S,5S,6R)-2-[[1-(2-butyloctyl)triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102450681
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[4-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]oxane-3,4,5-triol
CID 122394152
(2R,3R,4S,5S,6R)-2-[[1-(1-adamantyl)triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 44610848
(2R,3R,4S,5R,6R)-2-[2-[2-[2-[4-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis[[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 52916066
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[2-[2-[4-[[5,11,17,23-tetratert-butyl-26,27,28-tris[[1-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]oxane-3,4,5-triol
CID 44632569
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)triazol-1-yl]oxyoxane-3,4,5-triol
CID 132546103

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6R)-2-[[4-(cyclopenta-1,3-dien-1-ylmethyl)triazol-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6R)-2-[[4-(cyclopenta-1,3-dien-1-ylmethyl)triazol-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 102282426) is (2R,3S,4S,5S,6R)-2-[[4-(cyclopenta-1,3-dien-1-ylmethyl)triazol-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6R)-2-[[4-(cyclopenta-1,3-dien-1-ylmethyl)triazol-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6R)-2-[[4-(cyclopenta-1,3-dien-1-ylmethyl)triazol-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@H](OCn2cc(CC3=CC=CC3)nn2)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5S,6R)-2-[[4-(cyclopenta-1,3-dien-1-ylmethyl)triazol-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is DAULXJUTERVZKH-MRLBHPIUSA-N. The full InChI is InChI=1S/C15H21N3O6/c19-7-11-12(20)13(21)14(22)15(24-11)23-8-18-6-10(16-17-18)5-9-3-1-2-4-9/h1-3,6,11-15,19-22H,4-5,7-8H2/t11-,12-,13+,14+,15+/m1/s1.
What are the key properties of (2R,3S,4S,5S,6R)-2-[[4-(cyclopenta-1,3-dien-1-ylmethyl)triazol-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3S,4S,5S,6R)-2-[[4-(cyclopenta-1,3-dien-1-ylmethyl)triazol-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 339.35 g/mol, XLogP of -1.52, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6R)-2-[[4-(cyclopenta-1,3-dien-1-ylmethyl)triazol-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 102282426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).