[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-(4-phenylphenyl)triazol-1-yl]oxolan-2-yl]methyl acetate

C25H25N3O7 — CID 71623852

IUPAC[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-(4-phenylphenyl)triazol-1-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccc(-c4ccccc4)cc3)nn2)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C25H25N3O7/c1-15(29)32-14-22-23(33-16(2)30)24(34-17(3)31)25(35-22)28-13-21(26-27-28)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-13,22-25H,14H2,1-3H3/t22-,23-,24-,25-/m1/s1
InChIKeyRGTZZVRSNSFKAC-ZGFBMJKBSA-N
MW479.49 g/mol
LogP2.94
Rot. Bonds7

About [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-(4-phenylphenyl)triazol-1-yl]oxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-(4-phenylphenyl)triazol-1-yl]oxolan-2-yl]methyl acetate (PubChem CID 71623852) has the molecular formula C25H25N3O7 and a molecular weight of 479.49 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-(4-phenylphenyl)triazol-1-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-(4-phenylphenyl)triazol-1-yl]oxolan-2-yl]methyl acetate
PubChem CID71623852
Molecular FormulaC25H25N3O7
Molecular Weight479.49 g/mol
Exact Mass479.17
IUPAC Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-(4-phenylphenyl)triazol-1-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccc(-c4ccccc4)cc3)nn2)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C25H25N3O7/c1-15(29)32-14-22-23(33-16(2)30)24(34-17(3)31)25(35-22)28-13-21(26-27-28)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-13,22-25H,14H2,1-3H3/t22-,23-,24-,25-/m1/s1
InChIKeyRGTZZVRSNSFKAC-ZGFBMJKBSA-N
XLogP2.94
TPSA118.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-(4-phenylphenyl)triazol-1-yl]oxolan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-bromophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 177437028
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[4-[(4-butylphenyl)diazenyl]phenyl]triazol-1-yl]oxan-2-yl]methyl acetate
CID 71513478
[(2R,3R,4S,5R,6R)-3,4,5-tri(pentanoyloxy)-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl pentanoate
CID 71541581
[(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
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(iodomethyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 90669018
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-oxo-4-phenylpyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 162409698
[(2R,3R,4S,5R)-3,5-diacetyloxy-6-amino-4-[4-(3-fluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 142471598
[(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-hexyltriazol-1-yl)oxolan-2-yl]methyl acetate
CID 175676775
[(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
[3-acetyloxy-6-[(3R,4R,5S)-4-acetyloxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-4-amino-5-methoxyoxan-2-yl]methyl acetate
CID 166790782
[(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl butanoate
CID 72792833

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-(4-phenylphenyl)triazol-1-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-(4-phenylphenyl)triazol-1-yl]oxolan-2-yl]methyl acetate (CID 71623852) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-(4-phenylphenyl)triazol-1-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-(4-phenylphenyl)triazol-1-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-(4-phenylphenyl)triazol-1-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccc(-c4ccccc4)cc3)nn2)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-(4-phenylphenyl)triazol-1-yl]oxolan-2-yl]methyl acetate?
The InChIKey is RGTZZVRSNSFKAC-ZGFBMJKBSA-N. The full InChI is InChI=1S/C25H25N3O7/c1-15(29)32-14-22-23(33-16(2)30)24(34-17(3)31)25(35-22)28-13-21(26-27-28)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-13,22-25H,14H2,1-3H3/t22-,23-,24-,25-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-(4-phenylphenyl)triazol-1-yl]oxolan-2-yl]methyl acetate?
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-(4-phenylphenyl)triazol-1-yl]oxolan-2-yl]methyl acetate has a molecular weight of 479.49 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-(4-phenylphenyl)triazol-1-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 71623852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).