[5-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1H-pyrazol-3-yl]-trimethylsilane

C20H28N2O4Si — CID 101084290

IUPAC[5-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1H-pyrazol-3-yl]-trimethylsilane
SMILESCC1(C)O[C@H]2O[C@H](c3cc([Si](C)(C)C)n[nH]3)[C@@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C20H28N2O4Si/c1-20(2)25-18-17(23-12-13-9-7-6-8-10-13)16(24-19(18)26-20)14-11-15(22-21-14)27(3,4)5/h6-11,16-19H,12H2,1-5H3,(H,21,22)/t16-,17-,18-,19-/m1/s1
InChIKeyLJVDYVPHZZZKNY-NCXUSEDFSA-N
MW388.54 g/mol
LogP3.09
Rot. Bonds5

About [5-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1H-pyrazol-3-yl]-trimethylsilane

[5-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1H-pyrazol-3-yl]-trimethylsilane (PubChem CID 101084290) has the molecular formula C20H28N2O4Si and a molecular weight of 388.54 g/mol. Its IUPAC name is [5-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1H-pyrazol-3-yl]-trimethylsilane.

Molecular Properties

Compound Name[5-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1H-pyrazol-3-yl]-trimethylsilane
PubChem CID101084290
Molecular FormulaC20H28N2O4Si
Molecular Weight388.54 g/mol
Exact Mass388.18
IUPAC Name[5-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1H-pyrazol-3-yl]-trimethylsilane
SMILESCC1(C)O[C@H]2O[C@H](c3cc([Si](C)(C)C)n[nH]3)[C@@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C20H28N2O4Si/c1-20(2)25-18-17(23-12-13-9-7-6-8-10-13)16(24-19(18)26-20)14-11-15(22-21-14)27(3,4)5/h6-11,16-19H,12H2,1-5H3,(H,21,22)/t16-,17-,18-,19-/m1/s1
InChIKeyLJVDYVPHZZZKNY-NCXUSEDFSA-N
XLogP3.09
TPSA65.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [5-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1H-pyrazol-3-yl]-trimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1H-pyrazol-3-yl]-trimethylsilane?
The IUPAC name of [5-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1H-pyrazol-3-yl]-trimethylsilane (CID 101084290) is [5-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1H-pyrazol-3-yl]-trimethylsilane.
What is the SMILES notation for [5-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1H-pyrazol-3-yl]-trimethylsilane?
The canonical SMILES for [5-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1H-pyrazol-3-yl]-trimethylsilane is CC1(C)O[C@H]2O[C@H](c3cc([Si](C)(C)C)n[nH]3)[C@@H](OCc3ccccc3)[C@H]2O1.
What is the InChIKey of [5-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1H-pyrazol-3-yl]-trimethylsilane?
The InChIKey is LJVDYVPHZZZKNY-NCXUSEDFSA-N. The full InChI is InChI=1S/C20H28N2O4Si/c1-20(2)25-18-17(23-12-13-9-7-6-8-10-13)16(24-19(18)26-20)14-11-15(22-21-14)27(3,4)5/h6-11,16-19H,12H2,1-5H3,(H,21,22)/t16-,17-,18-,19-/m1/s1.
What are the key properties of [5-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1H-pyrazol-3-yl]-trimethylsilane?
[5-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1H-pyrazol-3-yl]-trimethylsilane has a molecular weight of 388.54 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1H-pyrazol-3-yl]-trimethylsilane is sourced from PubChem (CID 101084290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).