[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(4-fluorophenyl)-1-phenylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate

C29H29FN2O10 — CID 71477663

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(4-fluorophenyl)-1-phenylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2cc(-c3ccc(F)cc3)n(-c3ccccc3)n2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C29H29FN2O10/c1-16(33)37-15-24-26(38-17(2)34)27(39-18(3)35)28(40-19(4)36)29(41-24)42-25-14-23(20-10-12-21(30)13-11-20)32(31-25)22-8-6-5-7-9-22/h5-14,24,26-29H,15H2,1-4H3/t24-,26-,27+,28-,29+/m1/s1
InChIKeyHKASAQOHTQPXFK-RIAYOEEMSA-N
MW584.55 g/mol
LogP3.14
Rot. Bonds9

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

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(4-fluorophenyl)-1-phenylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 71477663) has the molecular formula C29H29FN2O10 and a molecular weight of 584.55 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(4-fluorophenyl)-1-phenylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(4-fluorophenyl)-1-phenylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate
PubChem CID71477663
Molecular FormulaC29H29FN2O10
Molecular Weight584.55 g/mol
Exact Mass584.18
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(4-fluorophenyl)-1-phenylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2cc(-c3ccc(F)cc3)n(-c3ccccc3)n2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C29H29FN2O10/c1-16(33)37-15-24-26(38-17(2)34)27(39-18(3)35)28(40-19(4)36)29(41-24)42-25-14-23(20-10-12-21(30)13-11-20)32(31-25)22-8-6-5-7-9-22/h5-14,24,26-29H,15H2,1-4H3/t24-,26-,27+,28-,29+/m1/s1
InChIKeyHKASAQOHTQPXFK-RIAYOEEMSA-N
XLogP3.14
TPSA141.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.55
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(4-fluorophenyl)-1-phenylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(4-fluorophenyl)-1-phenylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate (CID 71477663) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(4-fluorophenyl)-1-phenylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(4-fluorophenyl)-1-phenylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(4-fluorophenyl)-1-phenylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Oc2cc(-c3ccc(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-[5-(4-fluorophenyl)-1-phenylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is HKASAQOHTQPXFK-RIAYOEEMSA-N. The full InChI is InChI=1S/C29H29FN2O10/c1-16(33)37-15-24-26(38-17(2)34)27(39-18(3)35)28(40-19(4)36)29(41-24)42-25-14-23(20-10-12-21(30)13-11-20)32(31-25)22-8-6-5-7-9-22/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-[5-(4-fluorophenyl)-1-phenylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(4-fluorophenyl)-1-phenylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 584.55 g/mol, XLogP of 3.14, 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-[5-(4-fluorophenyl)-1-phenylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 71477663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).