ethyl [(2R,3S,4S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-(oxolan-3-yl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl carbonate

C26H36N2O9 — CID 59713376

About ethyl [(2R,3S,4S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-(oxolan-3-yl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl carbonate

ethyl [(2R,3S,4S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-(oxolan-3-yl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl carbonate (PubChem CID 59713376) has the molecular formula C26H36N2O9 and a molecular weight of 520.58 g/mol. Its IUPAC name is ethyl [(2R,3S,4S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-(oxolan-3-yl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl carbonate.

Molecular Properties

• Compound Name: ethyl [(2R,3S,4S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-(oxolan-3-yl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl carbonate
• PubChem CID: 59713376
• Molecular Formula: C26H36N2O9
• Molecular Weight: 520.58 g/mol
• Exact Mass: 520.24
• IUPAC Name: ethyl [(2R,3S,4S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-(oxolan-3-yl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl carbonate
• SMILES: CCOC(=O)OC[C@H]1O[C@@H](Oc2nn(C3CCOC3)c(C)c2Cc2ccc(CC)cc2)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C26H36N2O9/c1-4-16-6-8-17(9-7-16)12-19-15(3)28(18-10-11-33-13-18)27-24(19)37-25-23(31)22(30)21(29)20(36-25)14-35-26(32)34-5-2/h6-9,18,20-23,25,29-31H,4-5,10-14H2,1-3H3/t18?,20-,21-,22+,23-,25+/m1/s1
• InChIKey: ZPHTUWCMTMDFIC-LPIFMINDSA-N
• XLogP: 1.67
• TPSA: 141.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.58
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl [(2R,3S,4S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-(oxolan-3-yl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl carbonate?

The IUPAC name of ethyl [(2R,3S,4S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-(oxolan-3-yl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl carbonate (CID 59713376) is ethyl [(2R,3S,4S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-(oxolan-3-yl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl carbonate.

What is the SMILES notation for ethyl [(2R,3S,4S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-(oxolan-3-yl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl carbonate?

The canonical SMILES for ethyl [(2R,3S,4S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-(oxolan-3-yl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl carbonate is CCOC(=O)OC[C@H]1O[C@@H](Oc2nn(C3CCOC3)c(C)c2Cc2ccc(CC)cc2)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of ethyl [(2R,3S,4S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-(oxolan-3-yl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl carbonate?

The InChIKey is ZPHTUWCMTMDFIC-LPIFMINDSA-N. The full InChI is InChI=1S/C26H36N2O9/c1-4-16-6-8-17(9-7-16)12-19-15(3)28(18-10-11-33-13-18)27-24(19)37-25-23(31)22(30)21(29)20(36-25)14-35-26(32)34-5-2/h6-9,18,20-23,25,29-31H,4-5,10-14H2,1-3H3/t18?,20-,21-,22+,23-,25+/m1/s1.

What are the key properties of ethyl [(2R,3S,4S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-(oxolan-3-yl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl carbonate?

ethyl [(2R,3S,4S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-(oxolan-3-yl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl carbonate has a molecular weight of 520.58 g/mol, XLogP of 1.67, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl [(2R,3S,4S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-(oxolan-3-yl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl carbonate is sourced from PubChem (CID 59713376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).