2-trimethylsilylethyl (1R,2R,3'S,4S,5'R,6R,8S,10S)-3',5',10-trimethyl-8-(phenylmethoxymethyl)spiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-carboxylate

C30H47NO6Si — CID 15940874

IUPAC2-trimethylsilylethyl (1R,2R,3'S,4S,5'R,6R,8S,10S)-3',5',10-trimethyl-8-(phenylmethoxymethyl)spiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-carboxylate
SMILESC[C@@H]1C[C@H](C)[C@@]2(C[C@H]3O[C@]4(COCc5ccccc5)C[C@@H](C)C[C@@H](O4)[C@H]3O2)N(C(=O)OCC[Si](C)(C)C)C1
InChIInChI=1S/C30H47NO6Si/c1-21-15-25-27-26(36-29(16-21,35-25)20-33-19-24-10-8-7-9-11-24)17-30(37-27)23(3)14-22(2)18-31(30)28(32)34-12-13-38(4,5)6/h7-11,21-23,25-27H,12-20H2,1-6H3/t21-,22+,23-,25+,26+,27+,29-,30-/m0/s1
InChIKeyANWKJIQSCCEBHV-SQUJSPOJSA-N
MW545.79 g/mol
LogP6.05
Rot. Bonds7

About 2-trimethylsilylethyl (1R,2R,3'S,4S,5'R,6R,8S,10S)-3',5',10-trimethyl-8-(phenylmethoxymethyl)spiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-carboxylate

2-trimethylsilylethyl (1R,2R,3'S,4S,5'R,6R,8S,10S)-3',5',10-trimethyl-8-(phenylmethoxymethyl)spiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-carboxylate (PubChem CID 15940874) has the molecular formula C30H47NO6Si and a molecular weight of 545.79 g/mol. Its IUPAC name is 2-trimethylsilylethyl (1R,2R,3'S,4S,5'R,6R,8S,10S)-3',5',10-trimethyl-8-(phenylmethoxymethyl)spiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Name2-trimethylsilylethyl (1R,2R,3'S,4S,5'R,6R,8S,10S)-3',5',10-trimethyl-8-(phenylmethoxymethyl)spiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-carboxylate
PubChem CID15940874
Molecular FormulaC30H47NO6Si
Molecular Weight545.79 g/mol
Exact Mass545.32
IUPAC Name2-trimethylsilylethyl (1R,2R,3'S,4S,5'R,6R,8S,10S)-3',5',10-trimethyl-8-(phenylmethoxymethyl)spiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-carboxylate
SMILESC[C@@H]1C[C@H](C)[C@@]2(C[C@H]3O[C@]4(COCc5ccccc5)C[C@@H](C)C[C@@H](O4)[C@H]3O2)N(C(=O)OCC[Si](C)(C)C)C1
InChIInChI=1S/C30H47NO6Si/c1-21-15-25-27-26(36-29(16-21,35-25)20-33-19-24-10-8-7-9-11-24)17-30(37-27)23(3)14-22(2)18-31(30)28(32)34-12-13-38(4,5)6/h7-11,21-23,25-27H,12-20H2,1-6H3/t21-,22+,23-,25+,26+,27+,29-,30-/m0/s1
InChIKeyANWKJIQSCCEBHV-SQUJSPOJSA-N
XLogP6.05
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.79
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-trimethylsilylethyl (1R,2R,3'S,4S,5'R,6R,8S,10S)-3',5',10-trimethyl-8-(phenylmethoxymethyl)spiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-carboxylate with MolForge

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Related Compounds

benzyl (2R,3R,5S,6S,8R)-2-[(1R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-triethylsilylhex-5-ynyl]-6,8-dimethyl-3-triethylsilyloxy-1-oxa-10-azaspiro[4.5]decane-10-carboxylate
CID 102595265
benzyl (3aR,4R,7R,7aS)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 134877439
benzyl (3aR,4R,6R,7S,7aS)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-6-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 134923928
benzyl (1R,2R,3'S,4S,5'R,6R,8S,10S)-3',5',10-trimethyl-8-(phenylmethoxymethyl)spiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-carboxylate
CID 135053964
(1R,2R,3'S,4S,5'R,6R,8S,10S)-3',5',10-trimethyl-8-(phenylmethoxymethyl)spiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]
CID 135054613
benzyl (1R,2R,3'S,4R,5'R,6R,8S,10S)-3',5',10-trimethyl-8-(phenylmethoxymethyl)spiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-carboxylate
CID 135055905
benzyl (3aS,4R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 10885330
benzyl (1S,2R,5R,6S,8S,9S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-prop-1-en-2-yl-10,11-dioxa-3-azatricyclo[6.2.1.02,6]undecane-3-carboxylate
CID 11454293
benzyl (2R,3R,5S,6S,8R)-2-[(1R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-6-iodo-3-methylhex-5-ynyl]-6,8-dimethyl-3-triethylsilyloxy-1-oxa-10-azaspiro[4.5]decane-10-carboxylate
CID 11505991
benzyl (3aR,6R,7R,7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 11518881
propyl (2R,3R,5S,6S,8R)-6,8-dimethyl-2-[(1R,3R)-3-methyl-1,5-bis(phenylmethoxy)pentyl]-3-phenylmethoxy-1-oxa-10-azaspiro[4.5]decane-10-carboxylate
CID 11954583
benzyl (1R,2R,3'S,4S,5'R,6R,8S,10S)-8-(7-ethoxy-2,7-dioxoheptyl)-3',5',10-trimethylspiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-carboxylate
CID 15606064

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (1R,2R,3'S,4S,5'R,6R,8S,10S)-3',5',10-trimethyl-8-(phenylmethoxymethyl)spiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-carboxylate?
The IUPAC name of 2-trimethylsilylethyl (1R,2R,3'S,4S,5'R,6R,8S,10S)-3',5',10-trimethyl-8-(phenylmethoxymethyl)spiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-carboxylate (CID 15940874) is 2-trimethylsilylethyl (1R,2R,3'S,4S,5'R,6R,8S,10S)-3',5',10-trimethyl-8-(phenylmethoxymethyl)spiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-carboxylate.
What is the SMILES notation for 2-trimethylsilylethyl (1R,2R,3'S,4S,5'R,6R,8S,10S)-3',5',10-trimethyl-8-(phenylmethoxymethyl)spiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-carboxylate?
The canonical SMILES for 2-trimethylsilylethyl (1R,2R,3'S,4S,5'R,6R,8S,10S)-3',5',10-trimethyl-8-(phenylmethoxymethyl)spiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-carboxylate is C[C@@H]1C[C@H](C)[C@@]2(C[C@H]3O[C@]4(COCc5ccccc5)C[C@@H](C)C[C@@H](O4)[C@H]3O2)N(C(=O)OCC[Si](C)(C)C)C1.
What is the InChIKey of 2-trimethylsilylethyl (1R,2R,3'S,4S,5'R,6R,8S,10S)-3',5',10-trimethyl-8-(phenylmethoxymethyl)spiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-carboxylate?
The InChIKey is ANWKJIQSCCEBHV-SQUJSPOJSA-N. The full InChI is InChI=1S/C30H47NO6Si/c1-21-15-25-27-26(36-29(16-21,35-25)20-33-19-24-10-8-7-9-11-24)17-30(37-27)23(3)14-22(2)18-31(30)28(32)34-12-13-38(4,5)6/h7-11,21-23,25-27H,12-20H2,1-6H3/t21-,22+,23-,25+,26+,27+,29-,30-/m0/s1.
What are the key properties of 2-trimethylsilylethyl (1R,2R,3'S,4S,5'R,6R,8S,10S)-3',5',10-trimethyl-8-(phenylmethoxymethyl)spiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-carboxylate?
2-trimethylsilylethyl (1R,2R,3'S,4S,5'R,6R,8S,10S)-3',5',10-trimethyl-8-(phenylmethoxymethyl)spiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-carboxylate has a molecular weight of 545.79 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl (1R,2R,3'S,4S,5'R,6R,8S,10S)-3',5',10-trimethyl-8-(phenylmethoxymethyl)spiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-carboxylate is sourced from PubChem (CID 15940874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).