[(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[4-[(2-methyl-4-phenylmethoxyphenyl)methyl]-1-(3-phenylmethoxypropyl)-5-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate

C57H78N2O12 — CID 87630053

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[4-[(2-methyl-4-phenylmethoxyphenyl)methyl]-1-(3-phenylmethoxypropyl)-5-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCc1cc(OCc2ccccc2)ccc1Cc1c(O[C@@H]2O[C@H](COC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]2OC(=O)C(C)(C)C)nn(CCCOCc2ccccc2)c1C(C)C
InChIInChI=1S/C57H78N2O12/c1-36(2)44-42(32-40-27-28-41(31-37(40)3)65-34-39-25-20-17-21-26-39)48(58-59(44)29-22-30-64-33-38-23-18-16-19-24-38)71-49-47(70-53(63)57(13,14)15)46(69-52(62)56(10,11)12)45(68-51(61)55(7,8)9)43(67-49)35-66-50(60)54(4,5)6/h16-21,23-28,31,36,43,45-47,49H,22,29-30,32-35H2,1-15H3/t43-,45-,46+,47-,49+/m1/s1
InChIKeyBONPZEGZDZSCNV-QKFIWPOISA-N
MW983.25 g/mol
LogP10.66
Rot. Bonds19

About [(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[4-[(2-methyl-4-phenylmethoxyphenyl)methyl]-1-(3-phenylmethoxypropyl)-5-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[4-[(2-methyl-4-phenylmethoxyphenyl)methyl]-1-(3-phenylmethoxypropyl)-5-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 87630053) has the molecular formula C57H78N2O12 and a molecular weight of 983.25 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[4-[(2-methyl-4-phenylmethoxyphenyl)methyl]-1-(3-phenylmethoxypropyl)-5-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[4-[(2-methyl-4-phenylmethoxyphenyl)methyl]-1-(3-phenylmethoxypropyl)-5-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID87630053
Molecular FormulaC57H78N2O12
Molecular Weight983.25 g/mol
Exact Mass982.56
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[4-[(2-methyl-4-phenylmethoxyphenyl)methyl]-1-(3-phenylmethoxypropyl)-5-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCc1cc(OCc2ccccc2)ccc1Cc1c(O[C@@H]2O[C@H](COC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]2OC(=O)C(C)(C)C)nn(CCCOCc2ccccc2)c1C(C)C
InChIInChI=1S/C57H78N2O12/c1-36(2)44-42(32-40-27-28-41(31-37(40)3)65-34-39-25-20-17-21-26-39)48(58-59(44)29-22-30-64-33-38-23-18-16-19-24-38)71-49-47(70-53(63)57(13,14)15)46(69-52(62)56(10,11)12)45(68-51(61)55(7,8)9)43(67-49)35-66-50(60)54(4,5)6/h16-21,23-28,31,36,43,45-47,49H,22,29-30,32-35H2,1-15H3/t43-,45-,46+,47-,49+/m1/s1
InChIKeyBONPZEGZDZSCNV-QKFIWPOISA-N
XLogP10.66
TPSA159.94 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.25
LogP ≤ 510.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[4-[(2-methyl-4-phenylmethoxyphenyl)methyl]-1-(3-phenylmethoxypropyl)-5-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[4-[(2-methyl-4-phenylmethoxyphenyl)methyl]-1-(3-phenylmethoxypropyl)-5-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[4-[(2-methyl-4-phenylmethoxyphenyl)methyl]-1-(3-phenylmethoxypropyl)-5-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate (CID 87630053) is [(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[4-[(2-methyl-4-phenylmethoxyphenyl)methyl]-1-(3-phenylmethoxypropyl)-5-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[4-[(2-methyl-4-phenylmethoxyphenyl)methyl]-1-(3-phenylmethoxypropyl)-5-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[4-[(2-methyl-4-phenylmethoxyphenyl)methyl]-1-(3-phenylmethoxypropyl)-5-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate is Cc1cc(OCc2ccccc2)ccc1Cc1c(O[C@@H]2O[C@H](COC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]2OC(=O)C(C)(C)C)nn(CCCOCc2ccccc2)c1C(C)C.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[4-[(2-methyl-4-phenylmethoxyphenyl)methyl]-1-(3-phenylmethoxypropyl)-5-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is BONPZEGZDZSCNV-QKFIWPOISA-N. The full InChI is InChI=1S/C57H78N2O12/c1-36(2)44-42(32-40-27-28-41(31-37(40)3)65-34-39-25-20-17-21-26-39)48(58-59(44)29-22-30-64-33-38-23-18-16-19-24-38)71-49-47(70-53(63)57(13,14)15)46(69-52(62)56(10,11)12)45(68-51(61)55(7,8)9)43(67-49)35-66-50(60)54(4,5)6/h16-21,23-28,31,36,43,45-47,49H,22,29-30,32-35H2,1-15H3/t43-,45-,46+,47-,49+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[4-[(2-methyl-4-phenylmethoxyphenyl)methyl]-1-(3-phenylmethoxypropyl)-5-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[4-[(2-methyl-4-phenylmethoxyphenyl)methyl]-1-(3-phenylmethoxypropyl)-5-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 983.25 g/mol, XLogP of 10.66, 19 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[4-[(2-methyl-4-phenylmethoxyphenyl)methyl]-1-(3-phenylmethoxypropyl)-5-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 87630053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).