tert-butyl (2S,3R,5R,6R,8S)-3-benzoyloxy-6,8-dimethyl-2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]-1-oxa-10-azaspiro[4.5]decane-10-carboxylate

C28H39NO7 — CID 11785344

IUPACtert-butyl (2S,3R,5R,6R,8S)-3-benzoyloxy-6,8-dimethyl-2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]-1-oxa-10-azaspiro[4.5]decane-10-carboxylate
SMILESC[C@H]1CC(=O)O[C@H]([C@@H]2O[C@]3(C[C@H]2OC(=O)c2ccccc2)[C@H](C)C[C@H](C)CN3C(=O)OC(C)(C)C)C1
InChIInChI=1S/C28H39NO7/c1-17-13-21(33-23(30)14-17)24-22(34-25(31)20-10-8-7-9-11-20)15-28(35-24)19(3)12-18(2)16-29(28)26(32)36-27(4,5)6/h7-11,17-19,21-22,24H,12-16H2,1-6H3/t17-,18+,19-,21+,22-,24+,28-/m1/s1
InChIKeyHLNDZRMCLGLVMI-MIYPXPELSA-N
MW501.62 g/mol
LogP4.95
Rot. Bonds3

About tert-butyl (2S,3R,5R,6R,8S)-3-benzoyloxy-6,8-dimethyl-2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]-1-oxa-10-azaspiro[4.5]decane-10-carboxylate

tert-butyl (2S,3R,5R,6R,8S)-3-benzoyloxy-6,8-dimethyl-2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]-1-oxa-10-azaspiro[4.5]decane-10-carboxylate (PubChem CID 11785344) has the molecular formula C28H39NO7 and a molecular weight of 501.62 g/mol. Its IUPAC name is tert-butyl (2S,3R,5R,6R,8S)-3-benzoyloxy-6,8-dimethyl-2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]-1-oxa-10-azaspiro[4.5]decane-10-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R,5R,6R,8S)-3-benzoyloxy-6,8-dimethyl-2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]-1-oxa-10-azaspiro[4.5]decane-10-carboxylate
PubChem CID11785344
Molecular FormulaC28H39NO7
Molecular Weight501.62 g/mol
Exact Mass501.27
IUPAC Nametert-butyl (2S,3R,5R,6R,8S)-3-benzoyloxy-6,8-dimethyl-2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]-1-oxa-10-azaspiro[4.5]decane-10-carboxylate
SMILESC[C@H]1CC(=O)O[C@H]([C@@H]2O[C@]3(C[C@H]2OC(=O)c2ccccc2)[C@H](C)C[C@H](C)CN3C(=O)OC(C)(C)C)C1
InChIInChI=1S/C28H39NO7/c1-17-13-21(33-23(30)14-17)24-22(34-25(31)20-10-8-7-9-11-20)15-28(35-24)19(3)12-18(2)16-29(28)26(32)36-27(4,5)6/h7-11,17-19,21-22,24H,12-16H2,1-6H3/t17-,18+,19-,21+,22-,24+,28-/m1/s1
InChIKeyHLNDZRMCLGLVMI-MIYPXPELSA-N
XLogP4.95
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.62
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl (2S,3R,5R,6R,8S)-3-benzoyloxy-6,8-dimethyl-2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]-1-oxa-10-azaspiro[4.5]decane-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R,5R,6R,8S)-3-benzoyloxy-6,8-dimethyl-2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]-1-oxa-10-azaspiro[4.5]decane-10-carboxylate?
The IUPAC name of tert-butyl (2S,3R,5R,6R,8S)-3-benzoyloxy-6,8-dimethyl-2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]-1-oxa-10-azaspiro[4.5]decane-10-carboxylate (CID 11785344) is tert-butyl (2S,3R,5R,6R,8S)-3-benzoyloxy-6,8-dimethyl-2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]-1-oxa-10-azaspiro[4.5]decane-10-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R,5R,6R,8S)-3-benzoyloxy-6,8-dimethyl-2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]-1-oxa-10-azaspiro[4.5]decane-10-carboxylate?
The canonical SMILES for tert-butyl (2S,3R,5R,6R,8S)-3-benzoyloxy-6,8-dimethyl-2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]-1-oxa-10-azaspiro[4.5]decane-10-carboxylate is C[C@H]1CC(=O)O[C@H]([C@@H]2O[C@]3(C[C@H]2OC(=O)c2ccccc2)[C@H](C)C[C@H](C)CN3C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S,3R,5R,6R,8S)-3-benzoyloxy-6,8-dimethyl-2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]-1-oxa-10-azaspiro[4.5]decane-10-carboxylate?
The InChIKey is HLNDZRMCLGLVMI-MIYPXPELSA-N. The full InChI is InChI=1S/C28H39NO7/c1-17-13-21(33-23(30)14-17)24-22(34-25(31)20-10-8-7-9-11-20)15-28(35-24)19(3)12-18(2)16-29(28)26(32)36-27(4,5)6/h7-11,17-19,21-22,24H,12-16H2,1-6H3/t17-,18+,19-,21+,22-,24+,28-/m1/s1.
What are the key properties of tert-butyl (2S,3R,5R,6R,8S)-3-benzoyloxy-6,8-dimethyl-2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]-1-oxa-10-azaspiro[4.5]decane-10-carboxylate?
tert-butyl (2S,3R,5R,6R,8S)-3-benzoyloxy-6,8-dimethyl-2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]-1-oxa-10-azaspiro[4.5]decane-10-carboxylate has a molecular weight of 501.62 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R,5R,6R,8S)-3-benzoyloxy-6,8-dimethyl-2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]-1-oxa-10-azaspiro[4.5]decane-10-carboxylate is sourced from PubChem (CID 11785344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).