[(2R,3S,4S,5R,6S)-6-[4-[(4-ethoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate

C24H34N2O9 — CID 23543162

IUPAC[(2R,3S,4S,5R,6S)-6-[4-[(4-ethoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate
SMILESCCOc1ccc(Cc2c(O[C@@H]3O[C@H](COC(=O)OC)[C@@H](O)[C@H](O)[C@H]3O)nn(C(C)C)c2C)cc1
InChIInChI=1S/C24H34N2O9/c1-6-32-16-9-7-15(8-10-16)11-17-14(4)26(13(2)3)25-22(17)35-23-21(29)20(28)19(27)18(34-23)12-33-24(30)31-5/h7-10,13,18-21,23,27-29H,6,11-12H2,1-5H3/t18-,19-,20+,21-,23+/m1/s1
InChIKeyCKIPBMVOIUQGHO-VZWAGXQNSA-N
MW494.54 g/mol
LogP1.73
Rot. Bonds9

About [(2R,3S,4S,5R,6S)-6-[4-[(4-ethoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate

[(2R,3S,4S,5R,6S)-6-[4-[(4-ethoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate (PubChem CID 23543162) has the molecular formula C24H34N2O9 and a molecular weight of 494.54 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[4-[(4-ethoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-6-[4-[(4-ethoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate
PubChem CID23543162
Molecular FormulaC24H34N2O9
Molecular Weight494.54 g/mol
Exact Mass494.23
IUPAC Name[(2R,3S,4S,5R,6S)-6-[4-[(4-ethoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate
SMILESCCOc1ccc(Cc2c(O[C@@H]3O[C@H](COC(=O)OC)[C@@H](O)[C@H](O)[C@H]3O)nn(C(C)C)c2C)cc1
InChIInChI=1S/C24H34N2O9/c1-6-32-16-9-7-15(8-10-16)11-17-14(4)26(13(2)3)25-22(17)35-23-21(29)20(28)19(27)18(34-23)12-33-24(30)31-5/h7-10,13,18-21,23,27-29H,6,11-12H2,1-5H3/t18-,19-,20+,21-,23+/m1/s1
InChIKeyCKIPBMVOIUQGHO-VZWAGXQNSA-N
XLogP1.73
TPSA141.73 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.54
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [(2R,3S,4S,5R,6S)-6-[4-[(4-ethoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-6-[4-[(4-ethoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate?
The IUPAC name of [(2R,3S,4S,5R,6S)-6-[4-[(4-ethoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate (CID 23543162) is [(2R,3S,4S,5R,6S)-6-[4-[(4-ethoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-[4-[(4-ethoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[4-[(4-ethoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate is CCOc1ccc(Cc2c(O[C@@H]3O[C@H](COC(=O)OC)[C@@H](O)[C@H](O)[C@H]3O)nn(C(C)C)c2C)cc1.
What is the InChIKey of [(2R,3S,4S,5R,6S)-6-[4-[(4-ethoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate?
The InChIKey is CKIPBMVOIUQGHO-VZWAGXQNSA-N. The full InChI is InChI=1S/C24H34N2O9/c1-6-32-16-9-7-15(8-10-16)11-17-14(4)26(13(2)3)25-22(17)35-23-21(29)20(28)19(27)18(34-23)12-33-24(30)31-5/h7-10,13,18-21,23,27-29H,6,11-12H2,1-5H3/t18-,19-,20+,21-,23+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-6-[4-[(4-ethoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate?
[(2R,3S,4S,5R,6S)-6-[4-[(4-ethoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate has a molecular weight of 494.54 g/mol, XLogP of 1.73, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-6-[4-[(4-ethoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate is sourced from PubChem (CID 23543162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).