benzyl (2R,3R,5S,6S,8R)-2-[(1R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-12-ethoxy-3-methyl-7,12-dioxododec-5-ynyl]-6,8-dimethyl-3-triethylsilyloxy-1-oxa-10-azaspiro[4.5]decane-10-carboxylate

C45H75NO8Si2 — CID 15606063

IUPACbenzyl (2R,3R,5S,6S,8R)-2-[(1R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-12-ethoxy-3-methyl-7,12-dioxododec-5-ynyl]-6,8-dimethyl-3-triethylsilyloxy-1-oxa-10-azaspiro[4.5]decane-10-carboxylate
SMILESCCOC(=O)CCCCC(=O)C#CC[C@@H](C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[C@@]2(C[C@H]1O[Si](CC)(CC)CC)[C@@H](C)C[C@@H](C)CN2C(=O)OCc1ccccc1
InChIInChI=1S/C45H75NO8Si2/c1-13-50-41(48)28-21-20-26-38(47)27-22-23-34(5)30-39(53-55(11,12)44(8,9)10)42-40(54-56(14-2,15-3)16-4)31-45(52-42)36(7)29-35(6)32-46(45)43(49)51-33-37-24-18-17-19-25-37/h17-19,24-25,34-36,39-40,42H,13-16,20-21,23,26,28-33H2,1-12H3/t34-,35-,36+,39-,40-,42-,45+/m1/s1
InChIKeyNRQISABLGFGPTF-GMJZYOKFSA-N
MW814.27 g/mol
LogP10.68
Rot. Bonds19

About benzyl (2R,3R,5S,6S,8R)-2-[(1R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-12-ethoxy-3-methyl-7,12-dioxododec-5-ynyl]-6,8-dimethyl-3-triethylsilyloxy-1-oxa-10-azaspiro[4.5]decane-10-carboxylate

benzyl (2R,3R,5S,6S,8R)-2-[(1R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-12-ethoxy-3-methyl-7,12-dioxododec-5-ynyl]-6,8-dimethyl-3-triethylsilyloxy-1-oxa-10-azaspiro[4.5]decane-10-carboxylate (PubChem CID 15606063) has the molecular formula C45H75NO8Si2 and a molecular weight of 814.27 g/mol. Its IUPAC name is benzyl (2R,3R,5S,6S,8R)-2-[(1R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-12-ethoxy-3-methyl-7,12-dioxododec-5-ynyl]-6,8-dimethyl-3-triethylsilyloxy-1-oxa-10-azaspiro[4.5]decane-10-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3R,5S,6S,8R)-2-[(1R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-12-ethoxy-3-methyl-7,12-dioxododec-5-ynyl]-6,8-dimethyl-3-triethylsilyloxy-1-oxa-10-azaspiro[4.5]decane-10-carboxylate
PubChem CID15606063
Molecular FormulaC45H75NO8Si2
Molecular Weight814.27 g/mol
Exact Mass813.50
IUPAC Namebenzyl (2R,3R,5S,6S,8R)-2-[(1R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-12-ethoxy-3-methyl-7,12-dioxododec-5-ynyl]-6,8-dimethyl-3-triethylsilyloxy-1-oxa-10-azaspiro[4.5]decane-10-carboxylate
SMILESCCOC(=O)CCCCC(=O)C#CC[C@@H](C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[C@@]2(C[C@H]1O[Si](CC)(CC)CC)[C@@H](C)C[C@@H](C)CN2C(=O)OCc1ccccc1
InChIInChI=1S/C45H75NO8Si2/c1-13-50-41(48)28-21-20-26-38(47)27-22-23-34(5)30-39(53-55(11,12)44(8,9)10)42-40(54-56(14-2,15-3)16-4)31-45(52-42)36(7)29-35(6)32-46(45)43(49)51-33-37-24-18-17-19-25-37/h17-19,24-25,34-36,39-40,42H,13-16,20-21,23,26,28-33H2,1-12H3/t34-,35-,36+,39-,40-,42-,45+/m1/s1
InChIKeyNRQISABLGFGPTF-GMJZYOKFSA-N
XLogP10.68
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.27
LogP ≤ 510.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze benzyl (2R,3R,5S,6S,8R)-2-[(1R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-12-ethoxy-3-methyl-7,12-dioxododec-5-ynyl]-6,8-dimethyl-3-triethylsilyloxy-1-oxa-10-azaspiro[4.5]decane-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3R,5S,6S,8R)-2-[(1R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-12-ethoxy-3-methyl-7,12-dioxododec-5-ynyl]-6,8-dimethyl-3-triethylsilyloxy-1-oxa-10-azaspiro[4.5]decane-10-carboxylate?
The IUPAC name of benzyl (2R,3R,5S,6S,8R)-2-[(1R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-12-ethoxy-3-methyl-7,12-dioxododec-5-ynyl]-6,8-dimethyl-3-triethylsilyloxy-1-oxa-10-azaspiro[4.5]decane-10-carboxylate (CID 15606063) is benzyl (2R,3R,5S,6S,8R)-2-[(1R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-12-ethoxy-3-methyl-7,12-dioxododec-5-ynyl]-6,8-dimethyl-3-triethylsilyloxy-1-oxa-10-azaspiro[4.5]decane-10-carboxylate.
What is the SMILES notation for benzyl (2R,3R,5S,6S,8R)-2-[(1R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-12-ethoxy-3-methyl-7,12-dioxododec-5-ynyl]-6,8-dimethyl-3-triethylsilyloxy-1-oxa-10-azaspiro[4.5]decane-10-carboxylate?
The canonical SMILES for benzyl (2R,3R,5S,6S,8R)-2-[(1R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-12-ethoxy-3-methyl-7,12-dioxododec-5-ynyl]-6,8-dimethyl-3-triethylsilyloxy-1-oxa-10-azaspiro[4.5]decane-10-carboxylate is CCOC(=O)CCCCC(=O)C#CC[C@@H](C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[C@@]2(C[C@H]1O[Si](CC)(CC)CC)[C@@H](C)C[C@@H](C)CN2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,3R,5S,6S,8R)-2-[(1R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-12-ethoxy-3-methyl-7,12-dioxododec-5-ynyl]-6,8-dimethyl-3-triethylsilyloxy-1-oxa-10-azaspiro[4.5]decane-10-carboxylate?
The InChIKey is NRQISABLGFGPTF-GMJZYOKFSA-N. The full InChI is InChI=1S/C45H75NO8Si2/c1-13-50-41(48)28-21-20-26-38(47)27-22-23-34(5)30-39(53-55(11,12)44(8,9)10)42-40(54-56(14-2,15-3)16-4)31-45(52-42)36(7)29-35(6)32-46(45)43(49)51-33-37-24-18-17-19-25-37/h17-19,24-25,34-36,39-40,42H,13-16,20-21,23,26,28-33H2,1-12H3/t34-,35-,36+,39-,40-,42-,45+/m1/s1.
What are the key properties of benzyl (2R,3R,5S,6S,8R)-2-[(1R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-12-ethoxy-3-methyl-7,12-dioxododec-5-ynyl]-6,8-dimethyl-3-triethylsilyloxy-1-oxa-10-azaspiro[4.5]decane-10-carboxylate?
benzyl (2R,3R,5S,6S,8R)-2-[(1R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-12-ethoxy-3-methyl-7,12-dioxododec-5-ynyl]-6,8-dimethyl-3-triethylsilyloxy-1-oxa-10-azaspiro[4.5]decane-10-carboxylate has a molecular weight of 814.27 g/mol, XLogP of 10.68, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3R,5S,6S,8R)-2-[(1R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-12-ethoxy-3-methyl-7,12-dioxododec-5-ynyl]-6,8-dimethyl-3-triethylsilyloxy-1-oxa-10-azaspiro[4.5]decane-10-carboxylate is sourced from PubChem (CID 15606063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).