[(1R,2R,3'S,4S,5'R,6R,8S,10S)-8-[(3S,4S)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2-methylidenehex-5-ynyl]-3',5',10-trimethylspiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-yl] 2-trimethylsilylethyl carbonate

C38H57NO8Si — CID 132560186

IUPAC[(1R,2R,3'S,4S,5'R,6R,8S,10S)-8-[(3S,4S)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2-methylidenehex-5-ynyl]-3',5',10-trimethylspiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-yl] 2-trimethylsilylethyl carbonate
SMILESC#C[C@H](C)[C@H](OCc1ccc(OC)cc1)C(=C)C[C@@]12C[C@@H](C)C[C@@H](O1)[C@H]1O[C@@]3(C[C@H]1O2)[C@@H](C)C[C@@H](C)CN3OC(=O)OCC[Si](C)(C)C
InChIInChI=1S/C38H57NO8Si/c1-11-27(4)34(43-24-30-12-14-31(41-7)15-13-30)28(5)21-37-20-25(2)19-32(44-37)35-33(45-37)22-38(46-35)29(6)18-26(3)23-39(38)47-36(40)42-16-17-48(8,9)10/h1,12-15,25-27,29,32-35H,5,16-24H2,2-4,6-10H3/t25-,26+,27-,29-,32+,33+,34-,35+,37-,38-/m0/s1
InChIKeyBWMMNPDJHQZRQB-WLMIPXSDSA-N
MW683.96 g/mol
LogP7.58
Rot. Bonds12

About [(1R,2R,3'S,4S,5'R,6R,8S,10S)-8-[(3S,4S)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2-methylidenehex-5-ynyl]-3',5',10-trimethylspiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-yl] 2-trimethylsilylethyl carbonate

[(1R,2R,3'S,4S,5'R,6R,8S,10S)-8-[(3S,4S)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2-methylidenehex-5-ynyl]-3',5',10-trimethylspiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-yl] 2-trimethylsilylethyl carbonate (PubChem CID 132560186) has the molecular formula C38H57NO8Si and a molecular weight of 683.96 g/mol. Its IUPAC name is [(1R,2R,3'S,4S,5'R,6R,8S,10S)-8-[(3S,4S)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2-methylidenehex-5-ynyl]-3',5',10-trimethylspiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-yl] 2-trimethylsilylethyl carbonate.

Molecular Properties

Compound Name[(1R,2R,3'S,4S,5'R,6R,8S,10S)-8-[(3S,4S)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2-methylidenehex-5-ynyl]-3',5',10-trimethylspiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-yl] 2-trimethylsilylethyl carbonate
PubChem CID132560186
Molecular FormulaC38H57NO8Si
Molecular Weight683.96 g/mol
Exact Mass683.39
IUPAC Name[(1R,2R,3'S,4S,5'R,6R,8S,10S)-8-[(3S,4S)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2-methylidenehex-5-ynyl]-3',5',10-trimethylspiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-yl] 2-trimethylsilylethyl carbonate
SMILESC#C[C@H](C)[C@H](OCc1ccc(OC)cc1)C(=C)C[C@@]12C[C@@H](C)C[C@@H](O1)[C@H]1O[C@@]3(C[C@H]1O2)[C@@H](C)C[C@@H](C)CN3OC(=O)OCC[Si](C)(C)C
InChIInChI=1S/C38H57NO8Si/c1-11-27(4)34(43-24-30-12-14-31(41-7)15-13-30)28(5)21-37-20-25(2)19-32(44-37)35-33(45-37)22-38(46-35)29(6)18-26(3)23-39(38)47-36(40)42-16-17-48(8,9)10/h1,12-15,25-27,29,32-35H,5,16-24H2,2-4,6-10H3/t25-,26+,27-,29-,32+,33+,34-,35+,37-,38-/m0/s1
InChIKeyBWMMNPDJHQZRQB-WLMIPXSDSA-N
XLogP7.58
TPSA84.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.96
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R,2R,3'S,4S,5'R,6R,8S,10S)-8-[(3S,4S)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2-methylidenehex-5-ynyl]-3',5',10-trimethylspiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-yl] 2-trimethylsilylethyl carbonate with MolForge

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Related Compounds

tert-butyl (2S,3S,5R,6R,8S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,3S)-1-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]-6,8-dimethyl-1-oxa-10-azaspiro[4.5]decane-10-carboxylate
CID 11250639

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3'S,4S,5'R,6R,8S,10S)-8-[(3S,4S)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2-methylidenehex-5-ynyl]-3',5',10-trimethylspiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-yl] 2-trimethylsilylethyl carbonate?
The IUPAC name of [(1R,2R,3'S,4S,5'R,6R,8S,10S)-8-[(3S,4S)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2-methylidenehex-5-ynyl]-3',5',10-trimethylspiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-yl] 2-trimethylsilylethyl carbonate (CID 132560186) is [(1R,2R,3'S,4S,5'R,6R,8S,10S)-8-[(3S,4S)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2-methylidenehex-5-ynyl]-3',5',10-trimethylspiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-yl] 2-trimethylsilylethyl carbonate.
What is the SMILES notation for [(1R,2R,3'S,4S,5'R,6R,8S,10S)-8-[(3S,4S)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2-methylidenehex-5-ynyl]-3',5',10-trimethylspiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-yl] 2-trimethylsilylethyl carbonate?
The canonical SMILES for [(1R,2R,3'S,4S,5'R,6R,8S,10S)-8-[(3S,4S)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2-methylidenehex-5-ynyl]-3',5',10-trimethylspiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-yl] 2-trimethylsilylethyl carbonate is C#C[C@H](C)[C@H](OCc1ccc(OC)cc1)C(=C)C[C@@]12C[C@@H](C)C[C@@H](O1)[C@H]1O[C@@]3(C[C@H]1O2)[C@@H](C)C[C@@H](C)CN3OC(=O)OCC[Si](C)(C)C.
What is the InChIKey of [(1R,2R,3'S,4S,5'R,6R,8S,10S)-8-[(3S,4S)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2-methylidenehex-5-ynyl]-3',5',10-trimethylspiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-yl] 2-trimethylsilylethyl carbonate?
The InChIKey is BWMMNPDJHQZRQB-WLMIPXSDSA-N. The full InChI is InChI=1S/C38H57NO8Si/c1-11-27(4)34(43-24-30-12-14-31(41-7)15-13-30)28(5)21-37-20-25(2)19-32(44-37)35-33(45-37)22-38(46-35)29(6)18-26(3)23-39(38)47-36(40)42-16-17-48(8,9)10/h1,12-15,25-27,29,32-35H,5,16-24H2,2-4,6-10H3/t25-,26+,27-,29-,32+,33+,34-,35+,37-,38-/m0/s1.
What are the key properties of [(1R,2R,3'S,4S,5'R,6R,8S,10S)-8-[(3S,4S)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2-methylidenehex-5-ynyl]-3',5',10-trimethylspiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-yl] 2-trimethylsilylethyl carbonate?
[(1R,2R,3'S,4S,5'R,6R,8S,10S)-8-[(3S,4S)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2-methylidenehex-5-ynyl]-3',5',10-trimethylspiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-yl] 2-trimethylsilylethyl carbonate has a molecular weight of 683.96 g/mol, XLogP of 7.58, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3'S,4S,5'R,6R,8S,10S)-8-[(3S,4S)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2-methylidenehex-5-ynyl]-3',5',10-trimethylspiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-yl] 2-trimethylsilylethyl carbonate is sourced from PubChem (CID 132560186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).