(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

C27H41NO4Si — CID 59100029

IUPAC(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
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@H](Cc2ccccc2)C(=O)N2C[C@H]3OC4(CCCCC4)O[C@H]3[C@@H]12
InChIInChI=1S/C27H41NO4Si/c1-26(2,3)33(4,5)32-21-17-20(16-19-12-8-6-9-13-19)25(29)28-18-22-24(23(21)28)31-27(30-22)14-10-7-11-15-27/h6,8-9,12-13,20-24H,7,10-11,14-18H2,1-5H3/t20-,21+,22+,23+,24+/m0/s1
InChIKeyKOZGBPRZDCOPIQ-ODTAKUCXSA-N
MW471.71 g/mol
LogP5.29
Rot. Bonds4

About (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

(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 (PubChem CID 59100029) has the molecular formula C27H41NO4Si and a molecular weight of 471.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59100029
Molecular FormulaC27H41NO4Si
Molecular Weight471.71 g/mol
Exact Mass471.28
IUPAC Name(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
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@H](Cc2ccccc2)C(=O)N2C[C@H]3OC4(CCCCC4)O[C@H]3[C@@H]12
InChIInChI=1S/C27H41NO4Si/c1-26(2,3)33(4,5)32-21-17-20(16-19-12-8-6-9-13-19)25(29)28-18-22-24(23(21)28)31-27(30-22)14-10-7-11-15-27/h6,8-9,12-13,20-24H,7,10-11,14-18H2,1-5H3/t20-,21+,22+,23+,24+/m0/s1
InChIKeyKOZGBPRZDCOPIQ-ODTAKUCXSA-N
XLogP5.29
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.71
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
6',12'-Bis(benzyloxy)-dispiro(cyclohexane-1,3'-{2',4',8',10'-tetraoxatricyclo[7.4.3.0.0~7,11~]dodecane}-9',1''-cyclohexane)
CID 5051546
(7S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-8-phenyl-1-azabicyclo[5.2.0]non-3-en-9-one
CID 101353411
(1R,4S,5S,6S)-2-benzyl-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-azabicyclo[2.2.1]heptan-3-one
CID 11719572
(3aR,6S,8R,8aS)-5-benzyl-8-phenylmethoxy-6-(phenylmethoxymethyl)spiro[3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepine-2,1'-cyclohexane]
CID 16681458
(3S,4S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidine-2,5-dione
CID 11102405
(3S,5R)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)pyrrolidin-2-one
CID 11371081
(3aR,4S,9R,9aR,9bS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-hydroxyspiro[4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizine-2,1'-cyclohexane]-6-one
CID 12038844
[(2S,3S,5R)-2-benzyl-1-methyl-5-nonylpyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane
CID 11362468
(1S,4R,5S,6R)-2-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-azabicyclo[2.2.1]heptan-3-one
CID 101036633
(5S)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxypiperidin-2-one
CID 102262809
(2S,8S)-2-benzyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 11171933

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@H](Cc2ccccc2)C(=O)N2C[C@H]3OC4(CCCCC4)O[C@H]3[C@@H]12.
What is the InChIKey of (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?
The InChIKey is KOZGBPRZDCOPIQ-ODTAKUCXSA-N. The full InChI is InChI=1S/C27H41NO4Si/c1-26(2,3)33(4,5)32-21-17-20(16-19-12-8-6-9-13-19)25(29)28-18-22-24(23(21)28)31-27(30-22)14-10-7-11-15-27/h6,8-9,12-13,20-24H,7,10-11,14-18H2,1-5H3/t20-,21+,22+,23+,24+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 471.71 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59100029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).