ethyl 3-[(3aR,6S,6aS)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-hydroxy-1H-pyrazole-5-carboxylate

C33H34N2O7 — CID 170902511

About ethyl 3-[(3aR,6S,6aS)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-hydroxy-1H-pyrazole-5-carboxylate

ethyl 3-[(3aR,6S,6aS)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-hydroxy-1H-pyrazole-5-carboxylate (PubChem CID 170902511) has the molecular formula C33H34N2O7 and a molecular weight of 570.64 g/mol. Its IUPAC name is ethyl 3-[(3aR,6S,6aS)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-hydroxy-1H-pyrazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[(3aR,6S,6aS)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-hydroxy-1H-pyrazole-5-carboxylate
• PubChem CID: 170902511
• Molecular Formula: C33H34N2O7
• Molecular Weight: 570.64 g/mol
• Exact Mass: 570.24
• IUPAC Name: ethyl 3-[(3aR,6S,6aS)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-hydroxy-1H-pyrazole-5-carboxylate
• SMILES: CCOC(=O)c1[nH]nc(C2O[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H]3OC(C)(C)O[C@H]23)c1O
• InChI: InChI=1S/C33H34N2O7/c1-4-38-31(37)26-27(36)25(34-35-26)29-30-28(41-32(2,3)42-30)24(40-29)20-39-33(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-19,24,28-30,36H,4,20H2,1-3H3,(H,34,35)/t24-,28-,29?,30-/m0/s1
• InChIKey: BACCGGROZWVQQN-JVHDHPKOSA-N
• XLogP: 5.26
• TPSA: 112.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.64
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3aR,6S,6aS)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-hydroxy-1H-pyrazole-5-carboxylate?

The IUPAC name of ethyl 3-[(3aR,6S,6aS)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-hydroxy-1H-pyrazole-5-carboxylate (CID 170902511) is ethyl 3-[(3aR,6S,6aS)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-hydroxy-1H-pyrazole-5-carboxylate.

What is the SMILES notation for ethyl 3-[(3aR,6S,6aS)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-hydroxy-1H-pyrazole-5-carboxylate?

The canonical SMILES for ethyl 3-[(3aR,6S,6aS)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-hydroxy-1H-pyrazole-5-carboxylate is CCOC(=O)c1[nH]nc(C2O[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H]3OC(C)(C)O[C@H]23)c1O.

What is the InChIKey of ethyl 3-[(3aR,6S,6aS)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-hydroxy-1H-pyrazole-5-carboxylate?

The InChIKey is BACCGGROZWVQQN-JVHDHPKOSA-N. The full InChI is InChI=1S/C33H34N2O7/c1-4-38-31(37)26-27(36)25(34-35-26)29-30-28(41-32(2,3)42-30)24(40-29)20-39-33(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-19,24,28-30,36H,4,20H2,1-3H3,(H,34,35)/t24-,28-,29?,30-/m0/s1.

What are the key properties of ethyl 3-[(3aR,6S,6aS)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-hydroxy-1H-pyrazole-5-carboxylate?

ethyl 3-[(3aR,6S,6aS)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-hydroxy-1H-pyrazole-5-carboxylate has a molecular weight of 570.64 g/mol, XLogP of 5.26, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[(3aR,6S,6aS)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-hydroxy-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 170902511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).