[(2R,3R,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-pyrazol-1-yloxyoxan-2-yl]methyl 2,2-dimethylpropanoate

C29H46N2O10 — CID 172851340

IUPAC[(2R,3R,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-pyrazol-1-yloxyoxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1OC(On2cccn2)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C29H46N2O10/c1-26(2,3)22(32)36-16-17-18(38-23(33)27(4,5)6)19(39-24(34)28(7,8)9)20(40-25(35)29(10,11)12)21(37-17)41-31-15-13-14-30-31/h13-15,17-21H,16H2,1-12H3/t17-,18-,19+,20-,21?/m1/s1
InChIKeyYCLNANQCTKBOJT-AWGDKMGJSA-N
MW582.69 g/mol
LogP3.50
Rot. Bonds7

About [(2R,3R,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-pyrazol-1-yloxyoxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3R,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-pyrazol-1-yloxyoxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 172851340) has the molecular formula C29H46N2O10 and a molecular weight of 582.69 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-pyrazol-1-yloxyoxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-pyrazol-1-yloxyoxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID172851340
Molecular FormulaC29H46N2O10
Molecular Weight582.69 g/mol
Exact Mass582.32
IUPAC Name[(2R,3R,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-pyrazol-1-yloxyoxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1OC(On2cccn2)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C29H46N2O10/c1-26(2,3)22(32)36-16-17-18(38-23(33)27(4,5)6)19(39-24(34)28(7,8)9)20(40-25(35)29(10,11)12)21(37-17)41-31-15-13-14-30-31/h13-15,17-21H,16H2,1-12H3/t17-,18-,19+,20-,21?/m1/s1
InChIKeyYCLNANQCTKBOJT-AWGDKMGJSA-N
XLogP3.50
TPSA141.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.69
LogP ≤ 53.50
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)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-pyrazol-1-yloxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3R,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-pyrazol-1-yloxyoxan-2-yl]methyl 2,2-dimethylpropanoate (CID 172851340) is [(2R,3R,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-pyrazol-1-yloxyoxan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3R,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-pyrazol-1-yloxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3R,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-pyrazol-1-yloxyoxan-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@H]1OC(On2cccn2)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C.
What is the InChIKey of [(2R,3R,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-pyrazol-1-yloxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is YCLNANQCTKBOJT-AWGDKMGJSA-N. The full InChI is InChI=1S/C29H46N2O10/c1-26(2,3)22(32)36-16-17-18(38-23(33)27(4,5)6)19(39-24(34)28(7,8)9)20(40-25(35)29(10,11)12)21(37-17)41-31-15-13-14-30-31/h13-15,17-21H,16H2,1-12H3/t17-,18-,19+,20-,21?/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-pyrazol-1-yloxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,3R,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-pyrazol-1-yloxyoxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 582.69 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-pyrazol-1-yloxyoxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 172851340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).