2-[(2R,6S)-6-[(2S,4S)-5-[(2R,3S,6R,8R,9S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-8-yl]-2,4-dihydroxypentyl]oxan-2-yl]ethyl 2,2-dimethylpropanoate

C90H136O18Si2 — CID 139039118

IUPAC2-[(2R,6S)-6-[(2S,4S)-5-[(2R,3S,6R,8R,9S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-8-yl]-2,4-dihydroxypentyl]oxan-2-yl]ethyl 2,2-dimethylpropanoate
SMILESCO[C@H]1CC[C@]2(C=C[C@H](C)[C@@H](C[C@@H](O)C[C@H](O)C[C@@H]3CCC[C@H](CCOC(=O)C(C)(C)C)O3)O2)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.CO[C@H]1CC[C@]2(C=C[C@H](C)[C@@H](C[C@@H](O)C[C@H](O)C[C@@H]3CCC[C@H](CCOC(=O)C(C)(C)C)O3)O2)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/2C45H68O9Si/c2*1-32-22-25-45(53-40(32)30-34(47)28-33(46)29-36-17-15-16-35(52-36)24-27-50-42(48)43(2,3)4)26-23-39(49-8)41(54-45)31-51-55(44(5,6)7,37-18-11-9-12-19-37)38-20-13-10-14-21-38/h2*9-14,18-22,25,32-36,39-41,46-47H,15-17,23-24,26-31H2,1-8H3/t2*32-,33-,34-,35+,36-,39-,40+,41+,45-/m00/s1
InChIKeyRVIJCGOBAWFNDA-LMLSYUJCSA-N
MW1562.23 g/mol
LogP13.71
Rot. Bonds30

About 2-[(2R,6S)-6-[(2S,4S)-5-[(2R,3S,6R,8R,9S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-8-yl]-2,4-dihydroxypentyl]oxan-2-yl]ethyl 2,2-dimethylpropanoate

2-[(2R,6S)-6-[(2S,4S)-5-[(2R,3S,6R,8R,9S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-8-yl]-2,4-dihydroxypentyl]oxan-2-yl]ethyl 2,2-dimethylpropanoate (PubChem CID 139039118) has the molecular formula C90H136O18Si2 and a molecular weight of 1562.23 g/mol. Its IUPAC name is 2-[(2R,6S)-6-[(2S,4S)-5-[(2R,3S,6R,8R,9S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-8-yl]-2,4-dihydroxypentyl]oxan-2-yl]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[(2R,6S)-6-[(2S,4S)-5-[(2R,3S,6R,8R,9S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-8-yl]-2,4-dihydroxypentyl]oxan-2-yl]ethyl 2,2-dimethylpropanoate
PubChem CID139039118
Molecular FormulaC90H136O18Si2
Molecular Weight1562.23 g/mol
Exact Mass1560.93
IUPAC Name2-[(2R,6S)-6-[(2S,4S)-5-[(2R,3S,6R,8R,9S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-8-yl]-2,4-dihydroxypentyl]oxan-2-yl]ethyl 2,2-dimethylpropanoate
SMILESCO[C@H]1CC[C@]2(C=C[C@H](C)[C@@H](C[C@@H](O)C[C@H](O)C[C@@H]3CCC[C@H](CCOC(=O)C(C)(C)C)O3)O2)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.CO[C@H]1CC[C@]2(C=C[C@H](C)[C@@H](C[C@@H](O)C[C@H](O)C[C@@H]3CCC[C@H](CCOC(=O)C(C)(C)C)O3)O2)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/2C45H68O9Si/c2*1-32-22-25-45(53-40(32)30-34(47)28-33(46)29-36-17-15-16-35(52-36)24-27-50-42(48)43(2,3)4)26-23-39(49-8)41(54-45)31-51-55(44(5,6)7,37-18-11-9-12-19-37)38-20-13-10-14-21-38/h2*9-14,18-22,25,32-36,39-41,46-47H,15-17,23-24,26-31H2,1-8H3/t2*32-,33-,34-,35+,36-,39-,40+,41+,45-/m00/s1
InChIKeyRVIJCGOBAWFNDA-LMLSYUJCSA-N
XLogP13.71
TPSA225.82 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001562.23
LogP ≤ 513.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-[(2R,6S)-6-[(2S,4S)-5-[(2R,3S,6R,8R,9S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-8-yl]-2,4-dihydroxypentyl]oxan-2-yl]ethyl 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6S)-6-[(2S,4S)-5-[(2R,3S,6R,8R,9S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-8-yl]-2,4-dihydroxypentyl]oxan-2-yl]ethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-[(2R,6S)-6-[(2S,4S)-5-[(2R,3S,6R,8R,9S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-8-yl]-2,4-dihydroxypentyl]oxan-2-yl]ethyl 2,2-dimethylpropanoate (CID 139039118) is 2-[(2R,6S)-6-[(2S,4S)-5-[(2R,3S,6R,8R,9S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-8-yl]-2,4-dihydroxypentyl]oxan-2-yl]ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-[(2R,6S)-6-[(2S,4S)-5-[(2R,3S,6R,8R,9S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-8-yl]-2,4-dihydroxypentyl]oxan-2-yl]ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-[(2R,6S)-6-[(2S,4S)-5-[(2R,3S,6R,8R,9S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-8-yl]-2,4-dihydroxypentyl]oxan-2-yl]ethyl 2,2-dimethylpropanoate is CO[C@H]1CC[C@]2(C=C[C@H](C)[C@@H](C[C@@H](O)C[C@H](O)C[C@@H]3CCC[C@H](CCOC(=O)C(C)(C)C)O3)O2)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.CO[C@H]1CC[C@]2(C=C[C@H](C)[C@@H](C[C@@H](O)C[C@H](O)C[C@@H]3CCC[C@H](CCOC(=O)C(C)(C)C)O3)O2)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of 2-[(2R,6S)-6-[(2S,4S)-5-[(2R,3S,6R,8R,9S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-8-yl]-2,4-dihydroxypentyl]oxan-2-yl]ethyl 2,2-dimethylpropanoate?
The InChIKey is RVIJCGOBAWFNDA-LMLSYUJCSA-N. The full InChI is InChI=1S/2C45H68O9Si/c2*1-32-22-25-45(53-40(32)30-34(47)28-33(46)29-36-17-15-16-35(52-36)24-27-50-42(48)43(2,3)4)26-23-39(49-8)41(54-45)31-51-55(44(5,6)7,37-18-11-9-12-19-37)38-20-13-10-14-21-38/h2*9-14,18-22,25,32-36,39-41,46-47H,15-17,23-24,26-31H2,1-8H3/t2*32-,33-,34-,35+,36-,39-,40+,41+,45-/m00/s1.
What are the key properties of 2-[(2R,6S)-6-[(2S,4S)-5-[(2R,3S,6R,8R,9S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-8-yl]-2,4-dihydroxypentyl]oxan-2-yl]ethyl 2,2-dimethylpropanoate?
2-[(2R,6S)-6-[(2S,4S)-5-[(2R,3S,6R,8R,9S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-8-yl]-2,4-dihydroxypentyl]oxan-2-yl]ethyl 2,2-dimethylpropanoate has a molecular weight of 1562.23 g/mol, XLogP of 13.71, 30 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,6S)-6-[(2S,4S)-5-[(2R,3S,6R,8R,9S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-8-yl]-2,4-dihydroxypentyl]oxan-2-yl]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 139039118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).