[(3aR,4S,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-phenyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-6-yl]methanol

C21H35NO4Si — CID 10524635

IUPAC[(3aR,4S,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-phenyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-6-yl]methanol
SMILESCC1(C)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)N[C@@H](c3ccccc3)[C@H]2O1
InChIInChI=1S/C21H35NO4Si/c1-20(2,3)27(6,7)26-17-15(13-23)22-16(14-11-9-8-10-12-14)18-19(17)25-21(4,5)24-18/h8-12,15-19,22-23H,13H2,1-7H3/t15-,16+,17-,18-,19+/m1/s1
InChIKeyOOYGXYLUZAFVNJ-ZRSRNVLSSA-N
MW393.60 g/mol
LogP3.60
Rot. Bonds4

About [(3aR,4S,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-phenyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-6-yl]methanol

[(3aR,4S,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-phenyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-6-yl]methanol (PubChem CID 10524635) has the molecular formula C21H35NO4Si and a molecular weight of 393.60 g/mol. Its IUPAC name is [(3aR,4S,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-phenyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-6-yl]methanol.

Molecular Properties

Compound Name[(3aR,4S,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-phenyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-6-yl]methanol
PubChem CID10524635
Molecular FormulaC21H35NO4Si
Molecular Weight393.60 g/mol
Exact Mass393.23
IUPAC Name[(3aR,4S,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-phenyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-6-yl]methanol
SMILESCC1(C)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)N[C@@H](c3ccccc3)[C@H]2O1
InChIInChI=1S/C21H35NO4Si/c1-20(2,3)27(6,7)26-17-15(13-23)22-16(14-11-9-8-10-12-14)18-19(17)25-21(4,5)24-18/h8-12,15-19,22-23H,13H2,1-7H3/t15-,16+,17-,18-,19+/m1/s1
InChIKeyOOYGXYLUZAFVNJ-ZRSRNVLSSA-N
XLogP3.60
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.60
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-phenyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-6-yl]methanol?
The IUPAC name of [(3aR,4S,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-phenyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-6-yl]methanol (CID 10524635) is [(3aR,4S,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-phenyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-6-yl]methanol.
What is the SMILES notation for [(3aR,4S,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-phenyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-6-yl]methanol?
The canonical SMILES for [(3aR,4S,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-phenyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-6-yl]methanol is CC1(C)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)N[C@@H](c3ccccc3)[C@H]2O1.
What is the InChIKey of [(3aR,4S,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-phenyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-6-yl]methanol?
The InChIKey is OOYGXYLUZAFVNJ-ZRSRNVLSSA-N. The full InChI is InChI=1S/C21H35NO4Si/c1-20(2,3)27(6,7)26-17-15(13-23)22-16(14-11-9-8-10-12-14)18-19(17)25-21(4,5)24-18/h8-12,15-19,22-23H,13H2,1-7H3/t15-,16+,17-,18-,19+/m1/s1.
What are the key properties of [(3aR,4S,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-phenyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-6-yl]methanol?
[(3aR,4S,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-phenyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-6-yl]methanol has a molecular weight of 393.60 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-phenyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-6-yl]methanol is sourced from PubChem (CID 10524635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).