(2R,3S,5R,6R)-2-(hydroxymethyl)-6-[[4-[[2-methyl-4-(2-phenylmethoxyethoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]thiane-3,4,5-triol

C29H38N2O7S — CID 23651857

About (2R,3S,5R,6R)-2-(hydroxymethyl)-6-[[4-[[2-methyl-4-(2-phenylmethoxyethoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]thiane-3,4,5-triol

(2R,3S,5R,6R)-2-(hydroxymethyl)-6-[[4-[[2-methyl-4-(2-phenylmethoxyethoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]thiane-3,4,5-triol (PubChem CID 23651857) has the molecular formula C29H38N2O7S and a molecular weight of 558.70 g/mol. Its IUPAC name is (2R,3S,5R,6R)-2-(hydroxymethyl)-6-[[4-[[2-methyl-4-(2-phenylmethoxyethoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]thiane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3S,5R,6R)-2-(hydroxymethyl)-6-[[4-[[2-methyl-4-(2-phenylmethoxyethoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]thiane-3,4,5-triol
• PubChem CID: 23651857
• Molecular Formula: C29H38N2O7S
• Molecular Weight: 558.70 g/mol
• Exact Mass: 558.24
• IUPAC Name: (2R,3S,5R,6R)-2-(hydroxymethyl)-6-[[4-[[2-methyl-4-(2-phenylmethoxyethoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]thiane-3,4,5-triol
• SMILES: Cc1cc(OCCOCc2ccccc2)ccc1Cc1c(O[C@@H]2S[C@H](CO)[C@@H](O)C(O)[C@H]2O)n[nH]c1C(C)C
• InChI: InChI=1S/C29H38N2O7S/c1-17(2)24-22(28(31-30-24)38-29-27(35)26(34)25(33)23(15-32)39-29)14-20-9-10-21(13-18(20)3)37-12-11-36-16-19-7-5-4-6-8-19/h4-10,13,17,23,25-27,29,32-35H,11-12,14-16H2,1-3H3,(H,30,31)/t23-,25-,26?,27-,29-/m1/s1
• InChIKey: MWKUBHOAIGDNBY-GJKTXXROSA-N
• XLogP: 2.92
• TPSA: 137.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.70
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R,6R)-2-(hydroxymethyl)-6-[[4-[[2-methyl-4-(2-phenylmethoxyethoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]thiane-3,4,5-triol?

The IUPAC name of (2R,3S,5R,6R)-2-(hydroxymethyl)-6-[[4-[[2-methyl-4-(2-phenylmethoxyethoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]thiane-3,4,5-triol (CID 23651857) is (2R,3S,5R,6R)-2-(hydroxymethyl)-6-[[4-[[2-methyl-4-(2-phenylmethoxyethoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]thiane-3,4,5-triol.

What is the SMILES notation for (2R,3S,5R,6R)-2-(hydroxymethyl)-6-[[4-[[2-methyl-4-(2-phenylmethoxyethoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]thiane-3,4,5-triol?

The canonical SMILES for (2R,3S,5R,6R)-2-(hydroxymethyl)-6-[[4-[[2-methyl-4-(2-phenylmethoxyethoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]thiane-3,4,5-triol is Cc1cc(OCCOCc2ccccc2)ccc1Cc1c(O[C@@H]2S[C@H](CO)[C@@H](O)C(O)[C@H]2O)n[nH]c1C(C)C.

What is the InChIKey of (2R,3S,5R,6R)-2-(hydroxymethyl)-6-[[4-[[2-methyl-4-(2-phenylmethoxyethoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]thiane-3,4,5-triol?

The InChIKey is MWKUBHOAIGDNBY-GJKTXXROSA-N. The full InChI is InChI=1S/C29H38N2O7S/c1-17(2)24-22(28(31-30-24)38-29-27(35)26(34)25(33)23(15-32)39-29)14-20-9-10-21(13-18(20)3)37-12-11-36-16-19-7-5-4-6-8-19/h4-10,13,17,23,25-27,29,32-35H,11-12,14-16H2,1-3H3,(H,30,31)/t23-,25-,26?,27-,29-/m1/s1.

What are the key properties of (2R,3S,5R,6R)-2-(hydroxymethyl)-6-[[4-[[2-methyl-4-(2-phenylmethoxyethoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]thiane-3,4,5-triol?

(2R,3S,5R,6R)-2-(hydroxymethyl)-6-[[4-[[2-methyl-4-(2-phenylmethoxyethoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]thiane-3,4,5-triol has a molecular weight of 558.70 g/mol, XLogP of 2.92, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,5R,6R)-2-(hydroxymethyl)-6-[[4-[[2-methyl-4-(2-phenylmethoxyethoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]thiane-3,4,5-triol is sourced from PubChem (CID 23651857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).