[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[1-phenyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]oxyoxan-2-yl]methyl acetate

C30H29F3N2O10 — CID 71477664

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[1-phenyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2cc(-c3ccc(C(F)(F)F)cc3)n(-c3ccccc3)n2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C30H29F3N2O10/c1-16(36)40-15-24-26(41-17(2)37)27(42-18(3)38)28(43-19(4)39)29(44-24)45-25-14-23(35(34-25)22-8-6-5-7-9-22)20-10-12-21(13-11-20)30(31,32)33/h5-14,24,26-29H,15H2,1-4H3/t24-,26-,27+,28-,29+/m1/s1
InChIKeyJHPFFBYOYRPTOM-RIAYOEEMSA-N
MW634.56 g/mol
LogP4.02
Rot. Bonds9

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[1-phenyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[1-phenyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 71477664) has the molecular formula C30H29F3N2O10 and a molecular weight of 634.56 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[1-phenyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[1-phenyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]oxyoxan-2-yl]methyl acetate
PubChem CID71477664
Molecular FormulaC30H29F3N2O10
Molecular Weight634.56 g/mol
Exact Mass634.18
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[1-phenyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2cc(-c3ccc(C(F)(F)F)cc3)n(-c3ccccc3)n2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C30H29F3N2O10/c1-16(36)40-15-24-26(41-17(2)37)27(42-18(3)38)28(43-19(4)39)29(44-24)45-25-14-23(35(34-25)22-8-6-5-7-9-22)20-10-12-21(13-11-20)30(31,32)33/h5-14,24,26-29H,15H2,1-4H3/t24-,26-,27+,28-,29+/m1/s1
InChIKeyJHPFFBYOYRPTOM-RIAYOEEMSA-N
XLogP4.02
TPSA141.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.56
LogP ≤ 54.02
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,6S)-3,4,5-triacetyloxy-6-[1-phenyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]oxyoxan-2-yl]methyl acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[1-phenyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[1-phenyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]oxyoxan-2-yl]methyl acetate (CID 71477664) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[1-phenyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[1-phenyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[1-phenyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Oc2cc(-c3ccc(C(F)(F)F)cc3)n(-c3ccccc3)n2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[1-phenyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is JHPFFBYOYRPTOM-RIAYOEEMSA-N. The full InChI is InChI=1S/C30H29F3N2O10/c1-16(36)40-15-24-26(41-17(2)37)27(42-18(3)38)28(43-19(4)39)29(44-24)45-25-14-23(35(34-25)22-8-6-5-7-9-22)20-10-12-21(13-11-20)30(31,32)33/h5-14,24,26-29H,15H2,1-4H3/t24-,26-,27+,28-,29+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[1-phenyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[1-phenyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 634.56 g/mol, XLogP of 4.02, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[1-phenyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 71477664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).