tert-butyl (2S,3R,5S,6S,8R)-3-hydroxy-6,8-dimethyl-2-[(1R,3R)-3-methyl-1,5-bis(phenylmethoxy)pentyl]-1-oxa-10-azaspiro[4.5]decane-10-carboxylate

C35H51NO6 — CID 11250192

IUPACtert-butyl (2S,3R,5S,6S,8R)-3-hydroxy-6,8-dimethyl-2-[(1R,3R)-3-methyl-1,5-bis(phenylmethoxy)pentyl]-1-oxa-10-azaspiro[4.5]decane-10-carboxylate
SMILESC[C@H](CCOCc1ccccc1)C[C@@H](OCc1ccccc1)[C@H]1O[C@@]2(C[C@H]1O)[C@@H](C)C[C@@H](C)CN2C(=O)OC(C)(C)C
InChIInChI=1S/C35H51NO6/c1-25(17-18-39-23-28-13-9-7-10-14-28)20-31(40-24-29-15-11-8-12-16-29)32-30(37)21-35(41-32)27(3)19-26(2)22-36(35)33(38)42-34(4,5)6/h7-16,25-27,30-32,37H,17-24H2,1-6H3/t25-,26-,27+,30-,31-,32+,35+/m1/s1
InChIKeyFNMFIHOGHWDMRJ-GXSBNNKWSA-N
MW581.79 g/mol
LogP6.96
Rot. Bonds11

About tert-butyl (2S,3R,5S,6S,8R)-3-hydroxy-6,8-dimethyl-2-[(1R,3R)-3-methyl-1,5-bis(phenylmethoxy)pentyl]-1-oxa-10-azaspiro[4.5]decane-10-carboxylate

tert-butyl (2S,3R,5S,6S,8R)-3-hydroxy-6,8-dimethyl-2-[(1R,3R)-3-methyl-1,5-bis(phenylmethoxy)pentyl]-1-oxa-10-azaspiro[4.5]decane-10-carboxylate (PubChem CID 11250192) has the molecular formula C35H51NO6 and a molecular weight of 581.79 g/mol. Its IUPAC name is tert-butyl (2S,3R,5S,6S,8R)-3-hydroxy-6,8-dimethyl-2-[(1R,3R)-3-methyl-1,5-bis(phenylmethoxy)pentyl]-1-oxa-10-azaspiro[4.5]decane-10-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R,5S,6S,8R)-3-hydroxy-6,8-dimethyl-2-[(1R,3R)-3-methyl-1,5-bis(phenylmethoxy)pentyl]-1-oxa-10-azaspiro[4.5]decane-10-carboxylate
PubChem CID11250192
Molecular FormulaC35H51NO6
Molecular Weight581.79 g/mol
Exact Mass581.37
IUPAC Nametert-butyl (2S,3R,5S,6S,8R)-3-hydroxy-6,8-dimethyl-2-[(1R,3R)-3-methyl-1,5-bis(phenylmethoxy)pentyl]-1-oxa-10-azaspiro[4.5]decane-10-carboxylate
SMILESC[C@H](CCOCc1ccccc1)C[C@@H](OCc1ccccc1)[C@H]1O[C@@]2(C[C@H]1O)[C@@H](C)C[C@@H](C)CN2C(=O)OC(C)(C)C
InChIInChI=1S/C35H51NO6/c1-25(17-18-39-23-28-13-9-7-10-14-28)20-31(40-24-29-15-11-8-12-16-29)32-30(37)21-35(41-32)27(3)19-26(2)22-36(35)33(38)42-34(4,5)6/h7-16,25-27,30-32,37H,17-24H2,1-6H3/t25-,26-,27+,30-,31-,32+,35+/m1/s1
InChIKeyFNMFIHOGHWDMRJ-GXSBNNKWSA-N
XLogP6.96
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.79
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (2S,3R,5S,6S,8R)-3-hydroxy-6,8-dimethyl-2-[(1R,3R)-3-methyl-1,5-bis(phenylmethoxy)pentyl]-1-oxa-10-azaspiro[4.5]decane-10-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Benzyl 4-hydroxy-2-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 69146214
(6S)-3-[(1S)-1-cyclohexylethyl]-6-[(2R)-2,3-dihydroxypropyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one
CID 57346737
(R)-tert-butyl 3-((R)-(3-fluorophenyl)(2-hydroxyethoxy)methyl)piperidine-1-carboxylate
CID 58011549
(6S)-3-[(1S)-1-cyclohexylethyl]-6-(2,3-dihydroxypropyl)-6-(4-fluorophenyl)-1,3-oxazinan-2-one
CID 58109184
(3R)-tert-butyl 3-((2,3-difluorophenyl)(2-hydroxyethoxy)methyl)piperidine-1-carboxylate
CID 59201577
(3R)-tert-butyl 3-((6-fluoro-3'-methylbiphenyl-2-yl)(2-hydroxyethoxy)methyl)piperidine-1-carboxylate
CID 59598473
tert-butyl 3-[(R)-(3-fluorophenyl)-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate
CID 67364387
Tert-butyl 3-[(3-fluorophenyl)-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate
CID 67364394
Tert-butyl 3-[[3-fluoro-2-(3-methylphenyl)phenyl]-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate
CID 68697025
Tert-butyl 3-[(2,3-difluorophenyl)-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate
CID 68716185
(6S)-3-[(1S)-1-cyclohexylethyl]-6-[(2S)-2,3-dihydroxypropyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one
CID 68726527
3-[(1S)-1-cyclohexylethyl]-6-(2,3-dihydroxypropyl)-6-(4-fluorophenyl)-1,3-oxazinan-2-one
CID 68726529

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R,5S,6S,8R)-3-hydroxy-6,8-dimethyl-2-[(1R,3R)-3-methyl-1,5-bis(phenylmethoxy)pentyl]-1-oxa-10-azaspiro[4.5]decane-10-carboxylate?
The IUPAC name of tert-butyl (2S,3R,5S,6S,8R)-3-hydroxy-6,8-dimethyl-2-[(1R,3R)-3-methyl-1,5-bis(phenylmethoxy)pentyl]-1-oxa-10-azaspiro[4.5]decane-10-carboxylate (CID 11250192) is tert-butyl (2S,3R,5S,6S,8R)-3-hydroxy-6,8-dimethyl-2-[(1R,3R)-3-methyl-1,5-bis(phenylmethoxy)pentyl]-1-oxa-10-azaspiro[4.5]decane-10-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R,5S,6S,8R)-3-hydroxy-6,8-dimethyl-2-[(1R,3R)-3-methyl-1,5-bis(phenylmethoxy)pentyl]-1-oxa-10-azaspiro[4.5]decane-10-carboxylate?
The canonical SMILES for tert-butyl (2S,3R,5S,6S,8R)-3-hydroxy-6,8-dimethyl-2-[(1R,3R)-3-methyl-1,5-bis(phenylmethoxy)pentyl]-1-oxa-10-azaspiro[4.5]decane-10-carboxylate is C[C@H](CCOCc1ccccc1)C[C@@H](OCc1ccccc1)[C@H]1O[C@@]2(C[C@H]1O)[C@@H](C)C[C@@H](C)CN2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R,5S,6S,8R)-3-hydroxy-6,8-dimethyl-2-[(1R,3R)-3-methyl-1,5-bis(phenylmethoxy)pentyl]-1-oxa-10-azaspiro[4.5]decane-10-carboxylate?
The InChIKey is FNMFIHOGHWDMRJ-GXSBNNKWSA-N. The full InChI is InChI=1S/C35H51NO6/c1-25(17-18-39-23-28-13-9-7-10-14-28)20-31(40-24-29-15-11-8-12-16-29)32-30(37)21-35(41-32)27(3)19-26(2)22-36(35)33(38)42-34(4,5)6/h7-16,25-27,30-32,37H,17-24H2,1-6H3/t25-,26-,27+,30-,31-,32+,35+/m1/s1.
What are the key properties of tert-butyl (2S,3R,5S,6S,8R)-3-hydroxy-6,8-dimethyl-2-[(1R,3R)-3-methyl-1,5-bis(phenylmethoxy)pentyl]-1-oxa-10-azaspiro[4.5]decane-10-carboxylate?
tert-butyl (2S,3R,5S,6S,8R)-3-hydroxy-6,8-dimethyl-2-[(1R,3R)-3-methyl-1,5-bis(phenylmethoxy)pentyl]-1-oxa-10-azaspiro[4.5]decane-10-carboxylate has a molecular weight of 581.79 g/mol, XLogP of 6.96, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R,5S,6S,8R)-3-hydroxy-6,8-dimethyl-2-[(1R,3R)-3-methyl-1,5-bis(phenylmethoxy)pentyl]-1-oxa-10-azaspiro[4.5]decane-10-carboxylate is sourced from PubChem (CID 11250192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).