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

C26H35NO9 — CID 11341115

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

[(2R,3S,4S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-(oxolan-3-yl)pyrrol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate (PubChem CID 11341115) has the molecular formula C26H35NO9 and a molecular weight of 505.56 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-(oxolan-3-yl)pyrrol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-(oxolan-3-yl)pyrrol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate
• PubChem CID: 11341115
• Molecular Formula: C26H35NO9
• Molecular Weight: 505.56 g/mol
• Exact Mass: 505.23
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-(oxolan-3-yl)pyrrol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate
• SMILES: CCc1ccc(Cc2c(O[C@@H]3O[C@H](COC(=O)OC)[C@@H](O)[C@H](O)[C@H]3O)cn(C3CCOC3)c2C)cc1
• InChI: InChI=1S/C26H35NO9/c1-4-16-5-7-17(8-6-16)11-19-15(2)27(18-9-10-33-13-18)12-20(19)35-25-24(30)23(29)22(28)21(36-25)14-34-26(31)32-3/h5-8,12,18,21-25,28-30H,4,9-11,13-14H2,1-3H3/t18?,21-,22-,23+,24-,25-/m1/s1
• InChIKey: XQQOPEMMIYKREN-IRVHACHESA-N
• XLogP: 1.88
• TPSA: 128.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.56
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [(2R,3S,4S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-(oxolan-3-yl)pyrrol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate (CID 11341115) is [(2R,3S,4S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-(oxolan-3-yl)pyrrol-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-ethylphenyl)methyl]-5-methyl-1-(oxolan-3-yl)pyrrol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-(oxolan-3-yl)pyrrol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate is CCc1ccc(Cc2c(O[C@@H]3O[C@H](COC(=O)OC)[C@@H](O)[C@H](O)[C@H]3O)cn(C3CCOC3)c2C)cc1.

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

The InChIKey is XQQOPEMMIYKREN-IRVHACHESA-N. The full InChI is InChI=1S/C26H35NO9/c1-4-16-5-7-17(8-6-16)11-19-15(2)27(18-9-10-33-13-18)12-20(19)35-25-24(30)23(29)22(28)21(36-25)14-34-26(31)32-3/h5-8,12,18,21-25,28-30H,4,9-11,13-14H2,1-3H3/t18?,21-,22-,23+,24-,25-/m1/s1.

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

[(2R,3S,4S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-(oxolan-3-yl)pyrrol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate has a molecular weight of 505.56 g/mol, XLogP of 1.88, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-(oxolan-3-yl)pyrrol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate is sourced from PubChem (CID 11341115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).