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

C41H55NO6 — CID 11954583

IUPACpropyl (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
SMILESCCCOC(=O)N1C[C@H](C)C[C@H](C)[C@@]12C[C@@H](OCc1ccccc1)[C@@H]([C@@H](C[C@H](C)CCOCc1ccccc1)OCc1ccccc1)O2
InChIInChI=1S/C41H55NO6/c1-5-22-45-40(43)42-27-32(3)24-33(4)41(42)26-38(47-30-36-19-13-8-14-20-36)39(48-41)37(46-29-35-17-11-7-12-18-35)25-31(2)21-23-44-28-34-15-9-6-10-16-34/h6-20,31-33,37-39H,5,21-30H2,1-4H3/t31-,32-,33+,37-,38-,39-,41+/m1/s1
InChIKeyZTXXJLUARBKNTF-DPADPEAISA-N
MW657.89 g/mol
LogP8.80
Rot. Bonds16

About 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

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 (PubChem CID 11954583) has the molecular formula C41H55NO6 and a molecular weight of 657.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropyl (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
PubChem CID11954583
Molecular FormulaC41H55NO6
Molecular Weight657.89 g/mol
Exact Mass657.40
IUPAC Namepropyl (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
SMILESCCCOC(=O)N1C[C@H](C)C[C@H](C)[C@@]12C[C@@H](OCc1ccccc1)[C@@H]([C@@H](C[C@H](C)CCOCc1ccccc1)OCc1ccccc1)O2
InChIInChI=1S/C41H55NO6/c1-5-22-45-40(43)42-27-32(3)24-33(4)41(42)26-38(47-30-36-19-13-8-14-20-36)39(48-41)37(46-29-35-17-11-7-12-18-35)25-31(2)21-23-44-28-34-15-9-6-10-16-34/h6-20,31-33,37-39H,5,21-30H2,1-4H3/t31-,32-,33+,37-,38-,39-,41+/m1/s1
InChIKeyZTXXJLUARBKNTF-DPADPEAISA-N
XLogP8.80
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.89
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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CID 3010255
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CID 90666218
benzyl (2S,4R)-2-[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]-4-(methylamino)piperidine-1-carboxylate
CID 90666216
benzyl (2S,4S)-2-[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]-4-(methylamino)piperidine-1-carboxylate
CID 90666217
benzyl (2S,4S)-2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-4-(methylamino)piperidine-1-carboxylate
CID 90666219
tert-butyl (2S,3R,4R,5R)-2-benzyl-5-butyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
CID 11082001
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(E,3S)-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-4-en-3-yl]carbamate
CID 11845709
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 (2S,3S,4S,5R)-3,4,5-tris(phenylmethoxy)-2-prop-2-enylpiperidine-1-carboxylate
CID 102144017
(1R,6R,7S,8S,8aS)-1-ethenyl-6,7,8-tris(phenylmethoxy)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 102144018
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
benzyl (2R,3R,4R,5S)-3,4,5-tris(benzyloxy)-2-((trityloxy)methyl)piperidine-1-carboxylate
CID 126961882

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCOC(=O)N1C[C@H](C)C[C@H](C)[C@@]12C[C@@H](OCc1ccccc1)[C@@H]([C@@H](C[C@H](C)CCOCc1ccccc1)OCc1ccccc1)O2.
What is the InChIKey of 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?
The InChIKey is ZTXXJLUARBKNTF-DPADPEAISA-N. The full InChI is InChI=1S/C41H55NO6/c1-5-22-45-40(43)42-27-32(3)24-33(4)41(42)26-38(47-30-36-19-13-8-14-20-36)39(48-41)37(46-29-35-17-11-7-12-18-35)25-31(2)21-23-44-28-34-15-9-6-10-16-34/h6-20,31-33,37-39H,5,21-30H2,1-4H3/t31-,32-,33+,37-,38-,39-,41+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 657.89 g/mol, XLogP of 8.80, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11954583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).