[(3aR,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-(2-amino-4,5-dichlorophenyl)methanone

C21H31Cl2NO5Si — CID 10906881

IUPAC[(3aR,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-(2-amino-4,5-dichlorophenyl)methanone
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H]2C(=O)c1cc(Cl)c(Cl)cc1N
InChIInChI=1S/C21H31Cl2NO5Si/c1-20(2,3)30(6,7)26-10-15-17-19(29-21(4,5)28-17)18(27-15)16(25)11-8-12(22)13(23)9-14(11)24/h8-9,15,17-19H,10,24H2,1-7H3/t15-,17-,18-,19-/m1/s1
InChIKeyVQCAKYZDDWHQQT-NXWXRZEISA-N
MW476.47 g/mol
LogP5.07
Rot. Bonds5

About [(3aR,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-(2-amino-4,5-dichlorophenyl)methanone

[(3aR,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-(2-amino-4,5-dichlorophenyl)methanone (PubChem CID 10906881) has the molecular formula C21H31Cl2NO5Si and a molecular weight of 476.47 g/mol. Its IUPAC name is [(3aR,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-(2-amino-4,5-dichlorophenyl)methanone.

Molecular Properties

Compound Name[(3aR,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-(2-amino-4,5-dichlorophenyl)methanone
PubChem CID10906881
Molecular FormulaC21H31Cl2NO5Si
Molecular Weight476.47 g/mol
Exact Mass475.13
IUPAC Name[(3aR,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-(2-amino-4,5-dichlorophenyl)methanone
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H]2C(=O)c1cc(Cl)c(Cl)cc1N
InChIInChI=1S/C21H31Cl2NO5Si/c1-20(2,3)30(6,7)26-10-15-17-19(29-21(4,5)28-17)18(27-15)16(25)11-8-12(22)13(23)9-14(11)24/h8-9,15,17-19H,10,24H2,1-7H3/t15-,17-,18-,19-/m1/s1
InChIKeyVQCAKYZDDWHQQT-NXWXRZEISA-N
XLogP5.07
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.47
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aR,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-(2-amino-4,5-dichlorophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-(2-amino-4,5-dichlorophenyl)methanone?
The IUPAC name of [(3aR,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-(2-amino-4,5-dichlorophenyl)methanone (CID 10906881) is [(3aR,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-(2-amino-4,5-dichlorophenyl)methanone.
What is the SMILES notation for [(3aR,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-(2-amino-4,5-dichlorophenyl)methanone?
The canonical SMILES for [(3aR,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-(2-amino-4,5-dichlorophenyl)methanone is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H]2C(=O)c1cc(Cl)c(Cl)cc1N.
What is the InChIKey of [(3aR,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-(2-amino-4,5-dichlorophenyl)methanone?
The InChIKey is VQCAKYZDDWHQQT-NXWXRZEISA-N. The full InChI is InChI=1S/C21H31Cl2NO5Si/c1-20(2,3)30(6,7)26-10-15-17-19(29-21(4,5)28-17)18(27-15)16(25)11-8-12(22)13(23)9-14(11)24/h8-9,15,17-19H,10,24H2,1-7H3/t15-,17-,18-,19-/m1/s1.
What are the key properties of [(3aR,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-(2-amino-4,5-dichlorophenyl)methanone?
[(3aR,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-(2-amino-4,5-dichlorophenyl)methanone has a molecular weight of 476.47 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-(2-amino-4,5-dichlorophenyl)methanone is sourced from PubChem (CID 10906881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).