(3aR,5S,6R,6aR)-N-benzyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-amine

C21H35NO4Si — CID 53375271

IUPAC(3aR,5S,6R,6aR)-N-benzyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-amine
SMILESCC1(C)O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](NCc3ccccc3)[C@H]2O1
InChIInChI=1S/C21H35NO4Si/c1-20(2,3)27(6,7)23-14-16-17(22-13-15-11-9-8-10-12-15)18-19(24-16)26-21(4,5)25-18/h8-12,16-19,22H,13-14H2,1-7H3/t16-,17-,18-,19-/m1/s1
InChIKeySJPSYYJOSUWKOV-NCXUSEDFSA-N
MW393.60 g/mol
LogP4.04
Rot. Bonds6

About (3aR,5S,6R,6aR)-N-benzyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-amine

(3aR,5S,6R,6aR)-N-benzyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-amine (PubChem CID 53375271) has the molecular formula C21H35NO4Si and a molecular weight of 393.60 g/mol. Its IUPAC name is (3aR,5S,6R,6aR)-N-benzyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-amine.

Molecular Properties

Compound Name(3aR,5S,6R,6aR)-N-benzyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-amine
PubChem CID53375271
Molecular FormulaC21H35NO4Si
Molecular Weight393.60 g/mol
Exact Mass393.23
IUPAC Name(3aR,5S,6R,6aR)-N-benzyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-amine
SMILESCC1(C)O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](NCc3ccccc3)[C@H]2O1
InChIInChI=1S/C21H35NO4Si/c1-20(2,3)27(6,7)23-14-16-17(22-13-15-11-9-8-10-12-15)18-19(24-16)26-21(4,5)25-18/h8-12,16-19,22H,13-14H2,1-7H3/t16-,17-,18-,19-/m1/s1
InChIKeySJPSYYJOSUWKOV-NCXUSEDFSA-N
XLogP4.04
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.60
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,5S,6R,6aR)-N-benzyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6R,6aR)-N-benzyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-amine?
The IUPAC name of (3aR,5S,6R,6aR)-N-benzyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-amine (CID 53375271) is (3aR,5S,6R,6aR)-N-benzyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-amine.
What is the SMILES notation for (3aR,5S,6R,6aR)-N-benzyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-amine?
The canonical SMILES for (3aR,5S,6R,6aR)-N-benzyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-amine is CC1(C)O[C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](NCc3ccccc3)[C@H]2O1.
What is the InChIKey of (3aR,5S,6R,6aR)-N-benzyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-amine?
The InChIKey is SJPSYYJOSUWKOV-NCXUSEDFSA-N. The full InChI is InChI=1S/C21H35NO4Si/c1-20(2,3)27(6,7)23-14-16-17(22-13-15-11-9-8-10-12-15)18-19(24-16)26-21(4,5)25-18/h8-12,16-19,22H,13-14H2,1-7H3/t16-,17-,18-,19-/m1/s1.
What are the key properties of (3aR,5S,6R,6aR)-N-benzyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-amine?
(3aR,5S,6R,6aR)-N-benzyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-amine has a molecular weight of 393.60 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6R,6aR)-N-benzyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-amine is sourced from PubChem (CID 53375271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).