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

C37H62INO5Si2 — CID 11505991

IUPACbenzyl (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
SMILESCC[Si](CC)(CC)O[C@@H]1C[C@]2(O[C@@H]1[C@@H](C[C@H](C)CC#CI)O[Si](C)(C)C(C)(C)C)[C@@H](C)C[C@@H](C)CN2C(=O)OCc1ccccc1
InChIInChI=1S/C37H62INO5Si2/c1-12-46(13-2,14-3)44-33-25-37(30(6)23-29(5)26-39(37)35(40)41-27-31-20-16-15-17-21-31)42-34(33)32(24-28(4)19-18-22-38)43-45(10,11)36(7,8)9/h15-17,20-21,28-30,32-34H,12-14,19,23-27H2,1-11H3/t28-,29-,30+,32-,33-,34-,37+/m1/s1
InChIKeyNXMFOOUMMVBZBC-SHOCXOHGSA-N
MW783.98 g/mol
LogP10.38
Rot. Bonds13

About 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

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 (PubChem CID 11505991) has the molecular formula C37H62INO5Si2 and a molecular weight of 783.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (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
PubChem CID11505991
Molecular FormulaC37H62INO5Si2
Molecular Weight783.98 g/mol
Exact Mass783.32
IUPAC Namebenzyl (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
SMILESCC[Si](CC)(CC)O[C@@H]1C[C@]2(O[C@@H]1[C@@H](C[C@H](C)CC#CI)O[Si](C)(C)C(C)(C)C)[C@@H](C)C[C@@H](C)CN2C(=O)OCc1ccccc1
InChIInChI=1S/C37H62INO5Si2/c1-12-46(13-2,14-3)44-33-25-37(30(6)23-29(5)26-39(37)35(40)41-27-31-20-16-15-17-21-31)42-34(33)32(24-28(4)19-18-22-38)43-45(10,11)36(7,8)9/h15-17,20-21,28-30,32-34H,12-14,19,23-27H2,1-11H3/t28-,29-,30+,32-,33-,34-,37+/m1/s1
InChIKeyNXMFOOUMMVBZBC-SHOCXOHGSA-N
XLogP10.38
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.98
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-6-iodo-3-methylhex-5-ynyl]-6,8-dimethyl-3-triethylsilyloxy-1-oxa-10-azaspiro[4.5]decane-10-carboxylate with MolForge

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Related Compounds

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
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
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
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 (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
propyl (2R,3R,5S,6S,8R)-2-[(1R,3R,8S,9S,11R)-12-(2,2-dimethylpropanoyloxy)-5-hydroxy-3,9,11-trimethyl-7-methylidene-8-(phenylmethoxymethoxy)-1-triethylsilyloxydodecyl]-6,8-dimethyl-3-triethylsilyloxy-1-oxa-10-azaspiro[4.5]decane-10-carboxylate
CID 101407416
2-trimethylsilylethyl (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 102149895

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[Si](CC)(CC)O[C@@H]1C[C@]2(O[C@@H]1[C@@H](C[C@H](C)CC#CI)O[Si](C)(C)C(C)(C)C)[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-6-iodo-3-methylhex-5-ynyl]-6,8-dimethyl-3-triethylsilyloxy-1-oxa-10-azaspiro[4.5]decane-10-carboxylate?
The InChIKey is NXMFOOUMMVBZBC-SHOCXOHGSA-N. The full InChI is InChI=1S/C37H62INO5Si2/c1-12-46(13-2,14-3)44-33-25-37(30(6)23-29(5)26-39(37)35(40)41-27-31-20-16-15-17-21-31)42-34(33)32(24-28(4)19-18-22-38)43-45(10,11)36(7,8)9/h15-17,20-21,28-30,32-34H,12-14,19,23-27H2,1-11H3/t28-,29-,30+,32-,33-,34-,37+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 783.98 g/mol, XLogP of 10.38, 13 rotatable bonds, 0 hydrogen bond donors, and 5 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-6-iodo-3-methylhex-5-ynyl]-6,8-dimethyl-3-triethylsilyloxy-1-oxa-10-azaspiro[4.5]decane-10-carboxylate is sourced from PubChem (CID 11505991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).