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

C23H39NO4Si — CID 102093634

IUPAC[(3aR,4S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-(4-tert-butylphenyl)-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-6-yl]methanol
SMILESCC(C)(C)c1ccc([C@@H]2N[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)C3OCO[C@@H]32)cc1
InChIInChI=1S/C23H39NO4Si/c1-22(2,3)16-11-9-15(10-12-16)18-20-21(27-14-26-20)19(17(13-25)24-18)28-29(7,8)23(4,5)6/h9-12,17-21,24-25H,13-14H2,1-8H3/t17-,18+,19-,20-,21?/m1/s1
InChIKeyKGVLCUXPDHVJRG-YNBHDNDASA-N
MW421.65 g/mol
LogP4.12
Rot. Bonds4

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

[(3aR,4S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-(4-tert-butylphenyl)-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-6-yl]methanol (PubChem CID 102093634) has the molecular formula C23H39NO4Si and a molecular weight of 421.65 g/mol. Its IUPAC name is [(3aR,4S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-(4-tert-butylphenyl)-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)-7-[tert-butyl(dimethyl)silyl]oxy-4-(4-tert-butylphenyl)-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-6-yl]methanol
PubChem CID102093634
Molecular FormulaC23H39NO4Si
Molecular Weight421.65 g/mol
Exact Mass421.26
IUPAC Name[(3aR,4S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-(4-tert-butylphenyl)-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-6-yl]methanol
SMILESCC(C)(C)c1ccc([C@@H]2N[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)C3OCO[C@@H]32)cc1
InChIInChI=1S/C23H39NO4Si/c1-22(2,3)16-11-9-15(10-12-16)18-20-21(27-14-26-20)19(17(13-25)24-18)28-29(7,8)23(4,5)6/h9-12,17-21,24-25H,13-14H2,1-8H3/t17-,18+,19-,20-,21?/m1/s1
InChIKeyKGVLCUXPDHVJRG-YNBHDNDASA-N
XLogP4.12
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.65
LogP ≤ 54.12
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)-7-[tert-butyl(dimethyl)silyl]oxy-4-(4-tert-butylphenyl)-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)-7-[tert-butyl(dimethyl)silyl]oxy-4-(4-tert-butylphenyl)-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)-7-[tert-butyl(dimethyl)silyl]oxy-4-(4-tert-butylphenyl)-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-6-yl]methanol (CID 102093634) is [(3aR,4S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-(4-tert-butylphenyl)-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)-7-[tert-butyl(dimethyl)silyl]oxy-4-(4-tert-butylphenyl)-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)-7-[tert-butyl(dimethyl)silyl]oxy-4-(4-tert-butylphenyl)-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-6-yl]methanol is CC(C)(C)c1ccc([C@@H]2N[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)C3OCO[C@@H]32)cc1.
What is the InChIKey of [(3aR,4S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-(4-tert-butylphenyl)-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-6-yl]methanol?
The InChIKey is KGVLCUXPDHVJRG-YNBHDNDASA-N. The full InChI is InChI=1S/C23H39NO4Si/c1-22(2,3)16-11-9-15(10-12-16)18-20-21(27-14-26-20)19(17(13-25)24-18)28-29(7,8)23(4,5)6/h9-12,17-21,24-25H,13-14H2,1-8H3/t17-,18+,19-,20-,21?/m1/s1.
What are the key properties of [(3aR,4S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-(4-tert-butylphenyl)-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-6-yl]methanol?
[(3aR,4S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-(4-tert-butylphenyl)-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-6-yl]methanol has a molecular weight of 421.65 g/mol, XLogP of 4.12, 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)-7-[tert-butyl(dimethyl)silyl]oxy-4-(4-tert-butylphenyl)-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-6-yl]methanol is sourced from PubChem (CID 102093634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).