benzyl 2-[4-[[1-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]triazol-4-yl]methyl]triazol-1-yl]acetate

C26H30N6O9 — CID 71725747

IUPACbenzyl 2-[4-[[1-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]triazol-4-yl]methyl]triazol-1-yl]acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](C)O[C@H](n2cc(Cc3cn(CC(=O)OCc4ccccc4)nn3)nn2)[C@H]1OC(C)=O
InChIInChI=1S/C26H30N6O9/c1-15-23(39-16(2)33)24(40-17(3)34)25(41-18(4)35)26(38-15)32-12-21(28-30-32)10-20-11-31(29-27-20)13-22(36)37-14-19-8-6-5-7-9-19/h5-9,11-12,15,23-26H,10,13-14H2,1-4H3/t15-,23+,24+,25-,26-/m0/s1
InChIKeyPLOAMJRYSVDZTJ-HWOBSPNASA-N
MW570.56 g/mol
LogP0.92
Rot. Bonds10

About benzyl 2-[4-[[1-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]triazol-4-yl]methyl]triazol-1-yl]acetate

benzyl 2-[4-[[1-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]triazol-4-yl]methyl]triazol-1-yl]acetate (PubChem CID 71725747) has the molecular formula C26H30N6O9 and a molecular weight of 570.56 g/mol. Its IUPAC name is benzyl 2-[4-[[1-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]triazol-4-yl]methyl]triazol-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[4-[[1-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]triazol-4-yl]methyl]triazol-1-yl]acetate
PubChem CID71725747
Molecular FormulaC26H30N6O9
Molecular Weight570.56 g/mol
Exact Mass570.21
IUPAC Namebenzyl 2-[4-[[1-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]triazol-4-yl]methyl]triazol-1-yl]acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](C)O[C@H](n2cc(Cc3cn(CC(=O)OCc4ccccc4)nn3)nn2)[C@H]1OC(C)=O
InChIInChI=1S/C26H30N6O9/c1-15-23(39-16(2)33)24(40-17(3)34)25(41-18(4)35)26(38-15)32-12-21(28-30-32)10-20-11-31(29-27-20)13-22(36)37-14-19-8-6-5-7-9-19/h5-9,11-12,15,23-26H,10,13-14H2,1-4H3/t15-,23+,24+,25-,26-/m0/s1
InChIKeyPLOAMJRYSVDZTJ-HWOBSPNASA-N
XLogP0.92
TPSA175.85 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.56
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze benzyl 2-[4-[[1-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]triazol-4-yl]methyl]triazol-1-yl]acetate with MolForge

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Related Compounds

benzyl 2-[[(2S)-2-acetamido-3-[1-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]triazol-4-yl]propanoyl]amino]-2-methylpropanoate
CID 71725665
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]triazol-1-yl]oxan-2-yl]methyl acetate
CID 170858228
[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] acetate
CID 2747755
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(iodomethyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 90669018
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-[[8-[[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methoxy]naphthalen-1-yl]oxymethyl]triazol-1-yl]oxan-2-yl]methyl acetate
CID 102102102
[(3S,4R,5R,6S)-2-hydroxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl] acetate
CID 14505002
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[4-(4-iodo-N-(4-iodophenyl)anilino)phenyl]methoxymethyl]triazol-1-yl]oxan-2-yl]methyl acetate
CID 102170171
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(4-fluorophenyl)methoxymethyl]triazol-1-yl]oxan-3-yl] acetate
CID 25012614
(3-methoxyphenyl)methyl 2-[4-[[(2R,3R,4S,5R,6S)-6-[[1-[2-[(3-methoxyphenyl)methoxy]-2-oxoethyl]triazol-4-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxymethyl]triazol-1-yl]acetate
CID 164617192
[4,5-diacetyloxy-6-[4-(naphthalen-2-ylmethoxymethyl)triazol-1-yl]oxan-3-yl] acetate
CID 59360683
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-[[3-[[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]triazol-4-yl]methoxy]-2,2-bis[[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]oxolan-2-yl]methyl acetate
CID 155525034
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-(4-phenylphenyl)triazol-1-yl]oxolan-2-yl]methyl acetate
CID 71623852

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-[[1-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]triazol-4-yl]methyl]triazol-1-yl]acetate?
The IUPAC name of benzyl 2-[4-[[1-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]triazol-4-yl]methyl]triazol-1-yl]acetate (CID 71725747) is benzyl 2-[4-[[1-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]triazol-4-yl]methyl]triazol-1-yl]acetate.
What is the SMILES notation for benzyl 2-[4-[[1-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]triazol-4-yl]methyl]triazol-1-yl]acetate?
The canonical SMILES for benzyl 2-[4-[[1-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]triazol-4-yl]methyl]triazol-1-yl]acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](C)O[C@H](n2cc(Cc3cn(CC(=O)OCc4ccccc4)nn3)nn2)[C@H]1OC(C)=O.
What is the InChIKey of benzyl 2-[4-[[1-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]triazol-4-yl]methyl]triazol-1-yl]acetate?
The InChIKey is PLOAMJRYSVDZTJ-HWOBSPNASA-N. The full InChI is InChI=1S/C26H30N6O9/c1-15-23(39-16(2)33)24(40-17(3)34)25(41-18(4)35)26(38-15)32-12-21(28-30-32)10-20-11-31(29-27-20)13-22(36)37-14-19-8-6-5-7-9-19/h5-9,11-12,15,23-26H,10,13-14H2,1-4H3/t15-,23+,24+,25-,26-/m0/s1.
What are the key properties of benzyl 2-[4-[[1-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]triazol-4-yl]methyl]triazol-1-yl]acetate?
benzyl 2-[4-[[1-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]triazol-4-yl]methyl]triazol-1-yl]acetate has a molecular weight of 570.56 g/mol, XLogP of 0.92, 10 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-[[1-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]triazol-4-yl]methyl]triazol-1-yl]acetate is sourced from PubChem (CID 71725747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).