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

C21H36N2O4Si — CID 10787627

IUPAC[(3aR,4S,6R,7R,7aR)-4-(3-aminophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-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](c3cccc(N)c3)[C@H]2O1
InChIInChI=1S/C21H36N2O4Si/c1-20(2,3)28(6,7)27-17-15(12-24)23-16(13-9-8-10-14(22)11-13)18-19(17)26-21(4,5)25-18/h8-11,15-19,23-24H,12,22H2,1-7H3/t15-,16+,17-,18-,19+/m1/s1
InChIKeyVZOPYXCWUHUXIT-ZRSRNVLSSA-N
MW408.62 g/mol
LogP3.18
Rot. Bonds4

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

[(3aR,4S,6R,7R,7aR)-4-(3-aminophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-6-yl]methanol (PubChem CID 10787627) has the molecular formula C21H36N2O4Si and a molecular weight of 408.62 g/mol. Its IUPAC name is [(3aR,4S,6R,7R,7aR)-4-(3-aminophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-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)-4-(3-aminophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-6-yl]methanol
PubChem CID10787627
Molecular FormulaC21H36N2O4Si
Molecular Weight408.62 g/mol
Exact Mass408.24
IUPAC Name[(3aR,4S,6R,7R,7aR)-4-(3-aminophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-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](c3cccc(N)c3)[C@H]2O1
InChIInChI=1S/C21H36N2O4Si/c1-20(2,3)28(6,7)27-17-15(12-24)23-16(13-9-8-10-14(22)11-13)18-19(17)26-21(4,5)25-18/h8-11,15-19,23-24H,12,22H2,1-7H3/t15-,16+,17-,18-,19+/m1/s1
InChIKeyVZOPYXCWUHUXIT-ZRSRNVLSSA-N
XLogP3.18
TPSA85.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.62
LogP ≤ 53.18
H-Bond Donors ≤ 53
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,7R,7aR)-4-(3-aminophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-6-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6R,7R,7aR)-4-(3-aminophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-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)-4-(3-aminophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-6-yl]methanol (CID 10787627) is [(3aR,4S,6R,7R,7aR)-4-(3-aminophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-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)-4-(3-aminophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-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)-4-(3-aminophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-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](c3cccc(N)c3)[C@H]2O1.
What is the InChIKey of [(3aR,4S,6R,7R,7aR)-4-(3-aminophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-6-yl]methanol?
The InChIKey is VZOPYXCWUHUXIT-ZRSRNVLSSA-N. The full InChI is InChI=1S/C21H36N2O4Si/c1-20(2,3)28(6,7)27-17-15(12-24)23-16(13-9-8-10-14(22)11-13)18-19(17)26-21(4,5)25-18/h8-11,15-19,23-24H,12,22H2,1-7H3/t15-,16+,17-,18-,19+/m1/s1.
What are the key properties of [(3aR,4S,6R,7R,7aR)-4-(3-aminophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-6-yl]methanol?
[(3aR,4S,6R,7R,7aR)-4-(3-aminophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-6-yl]methanol has a molecular weight of 408.62 g/mol, XLogP of 3.18, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6R,7R,7aR)-4-(3-aminophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-6-yl]methanol is sourced from PubChem (CID 10787627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).