(3aR,9S,9aR,9bS)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one

C27H35NO4Si — CID 11059672

IUPAC(3aR,9S,9aR,9bS)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
SMILESCC1(C)O[C@H]2[C@@H]3[C@@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)CCC(=O)N3C[C@H]2O1
InChIInChI=1S/C27H35NO4Si/c1-26(2,3)33(19-12-8-6-9-13-19,20-14-10-7-11-15-20)32-21-16-17-23(29)28-18-22-25(24(21)28)31-27(4,5)30-22/h6-15,21-22,24-25H,16-18H2,1-5H3/t21-,22+,24-,25+/m0/s1
InChIKeyZDEAWFQGRGHJDV-TVYALGDOSA-N
MW465.67 g/mol
LogP3.46
Rot. Bonds4

About (3aR,9S,9aR,9bS)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one

(3aR,9S,9aR,9bS)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one (PubChem CID 11059672) has the molecular formula C27H35NO4Si and a molecular weight of 465.67 g/mol. Its IUPAC name is (3aR,9S,9aR,9bS)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one.

Molecular Properties

Compound Name(3aR,9S,9aR,9bS)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
PubChem CID11059672
Molecular FormulaC27H35NO4Si
Molecular Weight465.67 g/mol
Exact Mass465.23
IUPAC Name(3aR,9S,9aR,9bS)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
SMILESCC1(C)O[C@H]2[C@@H]3[C@@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)CCC(=O)N3C[C@H]2O1
InChIInChI=1S/C27H35NO4Si/c1-26(2,3)33(19-12-8-6-9-13-19,20-14-10-7-11-15-20)32-21-16-17-23(29)28-18-22-25(24(21)28)31-27(4,5)30-22/h6-15,21-22,24-25H,16-18H2,1-5H3/t21-,22+,24-,25+/m0/s1
InChIKeyZDEAWFQGRGHJDV-TVYALGDOSA-N
XLogP3.46
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.67
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,9S,9aR,9bS)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one with MolForge

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Related Compounds

(3aR,7S,9R,9aS,9bS)-7-benzyl-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
CID 59100013
(3aR,7S,9R,9aS,9bS)-7-benzyl-9-[tert-butyl(dimethyl)silyl]oxyspiro[4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizine-2,1'-cyclohexane]-6-one
CID 59100029
(3aR,7R,9R,9aS,9bS)-7-benzyl-9-[tert-butyl(dimethyl)silyl]oxyspiro[4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizine-2,1'-cyclohexane]-6-one
CID 59100032
(3aR,7R,9R,9aS,9bS)-7-benzyl-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
CID 59100084
1-[(1R,2R,6R,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,4-dimethyl-3,5,8-trioxa-14-azatricyclo[7.5.0.02,6]tetradec-11-en-14-yl]ethanone
CID 176734980
(3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 11037515
(3S,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[1,2,3,6,7,8a-hexahydroindolizine-8,5'-oxolane]-2',5-dione
CID 71546110
(3S,8R,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[1,2,3,6,7,8a-hexahydroindolizine-8,5'-oxolane]-2',5-dione
CID 71546111
(3S,3'R,8S,8aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3'-methylspiro[1,2,3,6,7,8a-hexahydroindolizine-8,5'-oxolane]-2',5-dione
CID 71546112
(3aS,4S,9R,9aR,9bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-hydroxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
CID 102150862
(3aS,4S,9S,9aR,9bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-hydroxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
CID 102150863
1-[(3aS,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4-[(Z)-prop-1-enyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]but-3-en-1-one
CID 177409965

Frequently Asked Questions

What is the IUPAC name of (3aR,9S,9aR,9bS)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one?
The IUPAC name of (3aR,9S,9aR,9bS)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one (CID 11059672) is (3aR,9S,9aR,9bS)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one.
What is the SMILES notation for (3aR,9S,9aR,9bS)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one?
The canonical SMILES for (3aR,9S,9aR,9bS)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one is CC1(C)O[C@H]2[C@@H]3[C@@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)CCC(=O)N3C[C@H]2O1.
What is the InChIKey of (3aR,9S,9aR,9bS)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one?
The InChIKey is ZDEAWFQGRGHJDV-TVYALGDOSA-N. The full InChI is InChI=1S/C27H35NO4Si/c1-26(2,3)33(19-12-8-6-9-13-19,20-14-10-7-11-15-20)32-21-16-17-23(29)28-18-22-25(24(21)28)31-27(4,5)30-22/h6-15,21-22,24-25H,16-18H2,1-5H3/t21-,22+,24-,25+/m0/s1.
What are the key properties of (3aR,9S,9aR,9bS)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one?
(3aR,9S,9aR,9bS)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one has a molecular weight of 465.67 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9S,9aR,9bS)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one is sourced from PubChem (CID 11059672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).