[(3aR,4R,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]methoxy-tert-butyl-dimethylsilane

C27H49NO4Si2 — CID 10994783

IUPAC[(3aR,4R,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]methoxy-tert-butyl-dimethylsilane
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](c1ccccc1)N[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H49NO4Si2/c1-25(2,3)33(9,10)29-18-20-22(32-34(11,12)26(4,5)6)24-23(30-27(7,8)31-24)21(28-20)19-16-14-13-15-17-19/h13-17,20-24,28H,18H2,1-12H3/t20-,21-,22-,23-,24+/m1/s1
InChIKeyPGKGZONDECTAQK-RMRNXIRCSA-N
MW507.86 g/mol
LogP6.63
Rot. Bonds6

About [(3aR,4R,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]methoxy-tert-butyl-dimethylsilane

[(3aR,4R,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]methoxy-tert-butyl-dimethylsilane (PubChem CID 10994783) has the molecular formula C27H49NO4Si2 and a molecular weight of 507.86 g/mol. Its IUPAC name is [(3aR,4R,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]methoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(3aR,4R,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]methoxy-tert-butyl-dimethylsilane
PubChem CID10994783
Molecular FormulaC27H49NO4Si2
Molecular Weight507.86 g/mol
Exact Mass507.32
IUPAC Name[(3aR,4R,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]methoxy-tert-butyl-dimethylsilane
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](c1ccccc1)N[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H49NO4Si2/c1-25(2,3)33(9,10)29-18-20-22(32-34(11,12)26(4,5)6)24-23(30-27(7,8)31-24)21(28-20)19-16-14-13-15-17-19/h13-17,20-24,28H,18H2,1-12H3/t20-,21-,22-,23-,24+/m1/s1
InChIKeyPGKGZONDECTAQK-RMRNXIRCSA-N
XLogP6.63
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.86
LogP ≤ 56.63
H-Bond Donors ≤ 51
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,4R,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]methoxy-tert-butyl-dimethylsilane?
The IUPAC name of [(3aR,4R,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]methoxy-tert-butyl-dimethylsilane (CID 10994783) is [(3aR,4R,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]methoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(3aR,4R,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]methoxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(3aR,4R,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]methoxy-tert-butyl-dimethylsilane is CC1(C)O[C@@H]2[C@H](O1)[C@@H](c1ccccc1)N[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(3aR,4R,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]methoxy-tert-butyl-dimethylsilane?
The InChIKey is PGKGZONDECTAQK-RMRNXIRCSA-N. The full InChI is InChI=1S/C27H49NO4Si2/c1-25(2,3)33(9,10)29-18-20-22(32-34(11,12)26(4,5)6)24-23(30-27(7,8)31-24)21(28-20)19-16-14-13-15-17-19/h13-17,20-24,28H,18H2,1-12H3/t20-,21-,22-,23-,24+/m1/s1.
What are the key properties of [(3aR,4R,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]methoxy-tert-butyl-dimethylsilane?
[(3aR,4R,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]methoxy-tert-butyl-dimethylsilane has a molecular weight of 507.86 g/mol, XLogP of 6.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,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]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 10994783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).