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

C25H43NO4Si — CID 10671235

IUPAC[(3aR,4S,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(4-tert-butylphenyl)-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](c3ccc(C(C)(C)C)cc3)[C@H]2O1
InChIInChI=1S/C25H43NO4Si/c1-23(2,3)17-13-11-16(12-14-17)19-21-22(29-25(7,8)28-21)20(18(15-27)26-19)30-31(9,10)24(4,5)6/h11-14,18-22,26-27H,15H2,1-10H3/t18-,19+,20-,21-,22+/m1/s1
InChIKeyDEYQMHOWMKJHFS-YHINDDMVSA-N
MW449.71 g/mol
LogP4.90
Rot. Bonds4

About [(3aR,4S,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(4-tert-butylphenyl)-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)-7-[tert-butyl(dimethyl)silyl]oxy-4-(4-tert-butylphenyl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-6-yl]methanol (PubChem CID 10671235) has the molecular formula C25H43NO4Si and a molecular weight of 449.71 g/mol. Its IUPAC name is [(3aR,4S,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(4-tert-butylphenyl)-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)-7-[tert-butyl(dimethyl)silyl]oxy-4-(4-tert-butylphenyl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-6-yl]methanol
PubChem CID10671235
Molecular FormulaC25H43NO4Si
Molecular Weight449.71 g/mol
Exact Mass449.30
IUPAC Name[(3aR,4S,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(4-tert-butylphenyl)-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](c3ccc(C(C)(C)C)cc3)[C@H]2O1
InChIInChI=1S/C25H43NO4Si/c1-23(2,3)17-13-11-16(12-14-17)19-21-22(29-25(7,8)28-21)20(18(15-27)26-19)30-31(9,10)24(4,5)6/h11-14,18-22,26-27H,15H2,1-10H3/t18-,19+,20-,21-,22+/m1/s1
InChIKeyDEYQMHOWMKJHFS-YHINDDMVSA-N
XLogP4.90
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.71
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3aR,4S,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(4-tert-butylphenyl)-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)-7-[tert-butyl(dimethyl)silyl]oxy-4-(4-tert-butylphenyl)-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)-7-[tert-butyl(dimethyl)silyl]oxy-4-(4-tert-butylphenyl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-6-yl]methanol (CID 10671235) is [(3aR,4S,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(4-tert-butylphenyl)-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)-7-[tert-butyl(dimethyl)silyl]oxy-4-(4-tert-butylphenyl)-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)-7-[tert-butyl(dimethyl)silyl]oxy-4-(4-tert-butylphenyl)-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](c3ccc(C(C)(C)C)cc3)[C@H]2O1.
What is the InChIKey of [(3aR,4S,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(4-tert-butylphenyl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-6-yl]methanol?
The InChIKey is DEYQMHOWMKJHFS-YHINDDMVSA-N. The full InChI is InChI=1S/C25H43NO4Si/c1-23(2,3)17-13-11-16(12-14-17)19-21-22(29-25(7,8)28-21)20(18(15-27)26-19)30-31(9,10)24(4,5)6/h11-14,18-22,26-27H,15H2,1-10H3/t18-,19+,20-,21-,22+/m1/s1.
What are the key properties of [(3aR,4S,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(4-tert-butylphenyl)-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)-7-[tert-butyl(dimethyl)silyl]oxy-4-(4-tert-butylphenyl)-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 449.71 g/mol, XLogP of 4.90, 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-4-(4-tert-butylphenyl)-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 10671235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).