[(2R,3R,4S,5R,6R)-3,4,5-tri(pentanoyloxy)-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl pentanoate

C34H49N3O9 — CID 71541581

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-tri(pentanoyloxy)-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl pentanoate
SMILESCCCCC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccccc3)nn2)[C@H](OC(=O)CCCC)[C@@H](OC(=O)CCCC)[C@@H]1OC(=O)CCCC
InChIInChI=1S/C34H49N3O9/c1-5-9-18-27(38)42-23-26-31(44-28(39)19-10-6-2)32(45-29(40)20-11-7-3)33(46-30(41)21-12-8-4)34(43-26)37-22-25(35-36-37)24-16-14-13-15-17-24/h13-17,22,26,31-34H,5-12,18-21,23H2,1-4H3/t26-,31-,32+,33-,34-/m1/s1
InChIKeySRPPNMFZLQIGHA-VQHOHFBQSA-N
MW643.78 g/mol
LogP5.88
Rot. Bonds19

About [(2R,3R,4S,5R,6R)-3,4,5-tri(pentanoyloxy)-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl pentanoate

[(2R,3R,4S,5R,6R)-3,4,5-tri(pentanoyloxy)-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl pentanoate (PubChem CID 71541581) has the molecular formula C34H49N3O9 and a molecular weight of 643.78 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-tri(pentanoyloxy)-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl pentanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-tri(pentanoyloxy)-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl pentanoate
PubChem CID71541581
Molecular FormulaC34H49N3O9
Molecular Weight643.78 g/mol
Exact Mass643.35
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-tri(pentanoyloxy)-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl pentanoate
SMILESCCCCC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccccc3)nn2)[C@H](OC(=O)CCCC)[C@@H](OC(=O)CCCC)[C@@H]1OC(=O)CCCC
InChIInChI=1S/C34H49N3O9/c1-5-9-18-27(38)42-23-26-31(44-28(39)19-10-6-2)32(45-29(40)20-11-7-3)33(46-30(41)21-12-8-4)34(43-26)37-22-25(35-36-37)24-16-14-13-15-17-24/h13-17,22,26,31-34H,5-12,18-21,23H2,1-4H3/t26-,31-,32+,33-,34-/m1/s1
InChIKeySRPPNMFZLQIGHA-VQHOHFBQSA-N
XLogP5.88
TPSA145.14 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500643.78
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6R)-3,4,5-tri(pentanoyloxy)-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,4S,5R,6R)-3,4,5-tri(pentanoyloxy)-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl pentanoate
CID 72792834
[(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxan-2-yl]methyl butanoate
CID 72792833
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-(4-phenylphenyl)triazol-1-yl]oxolan-2-yl]methyl acetate
CID 71623852
[(2R,3R,4S,5R)-3,4,5-tris(2-deuterioheptanoyloxy)-6-(4-pyridin-2-yltriazol-1-yl)oxan-2-yl]methyl 2-deuterioheptanoate
CID 176753118
[(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,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-bromophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 177437028
[(2R,3R,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-di(hexadecanoyloxy)oxolan-2-yl]methyl hexadecanoate
CID 165341803
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-ethoxytriazol-1-yl)oxolan-2-yl]methyl benzoate
CID 25098735
[(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(4-quinolin-2-yltriazol-1-yl)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 122378088
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-di(hexanoyloxy)oxolan-2-yl]methyl hexanoate
CID 101181117
[(3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-di(pentanoyloxy)oxolan-2-yl]methyl pentanoate
CID 130188379
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-hexyltriazol-1-yl)oxolan-2-yl]methyl acetate
CID 175676775

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-tri(pentanoyloxy)-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl pentanoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-tri(pentanoyloxy)-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl pentanoate (CID 71541581) is [(2R,3R,4S,5R,6R)-3,4,5-tri(pentanoyloxy)-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl pentanoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-tri(pentanoyloxy)-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl pentanoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-tri(pentanoyloxy)-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl pentanoate is CCCCC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccccc3)nn2)[C@H](OC(=O)CCCC)[C@@H](OC(=O)CCCC)[C@@H]1OC(=O)CCCC.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-tri(pentanoyloxy)-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl pentanoate?
The InChIKey is SRPPNMFZLQIGHA-VQHOHFBQSA-N. The full InChI is InChI=1S/C34H49N3O9/c1-5-9-18-27(38)42-23-26-31(44-28(39)19-10-6-2)32(45-29(40)20-11-7-3)33(46-30(41)21-12-8-4)34(43-26)37-22-25(35-36-37)24-16-14-13-15-17-24/h13-17,22,26,31-34H,5-12,18-21,23H2,1-4H3/t26-,31-,32+,33-,34-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-tri(pentanoyloxy)-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl pentanoate?
[(2R,3R,4S,5R,6R)-3,4,5-tri(pentanoyloxy)-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl pentanoate has a molecular weight of 643.78 g/mol, XLogP of 5.88, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-tri(pentanoyloxy)-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl pentanoate is sourced from PubChem (CID 71541581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).