bis[4-[(6R,7R,7aS)-3,3-dimethyl-5-oxo-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]naphthalen-1-yl] docosanedioate

C64H88N2O8 — CID 10985924

IUPACbis[4-[(6R,7R,7aS)-3,3-dimethyl-5-oxo-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]naphthalen-1-yl] docosanedioate
SMILESCC(C)[C@H]1C(=O)N2[C@H](COC2(C)C)[C@H]1c1ccc(OC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)Oc2ccc([C@H]3[C@@H](C(C)C)C(=O)N4[C@@H]3COC4(C)C)c3ccccc23)c2ccccc12
InChIInChI=1S/C64H88N2O8/c1-43(2)57-59(51-41-71-63(5,6)65(51)61(57)69)49-37-39-53(47-33-29-27-31-45(47)49)73-55(67)35-25-23-21-19-17-15-13-11-9-10-12-14-16-18-20-22-24-26-36-56(68)74-54-40-38-50(46-32-28-30-34-48(46)54)60-52-42-72-64(7,8)66(52)62(70)58(60)44(3)4/h27-34,37-40,43-44,51-52,57-60H,9-26,35-36,41-42H2,1-8H3/t51-,52-,57-,58-,59-,60-/m1/s1
InChIKeyRYSHWPSVSKMVHS-HFZIRTLDSA-N
MW1013.41 g/mol
LogP14.97
Rot. Bonds27

About bis[4-[(6R,7R,7aS)-3,3-dimethyl-5-oxo-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]naphthalen-1-yl] docosanedioate

bis[4-[(6R,7R,7aS)-3,3-dimethyl-5-oxo-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]naphthalen-1-yl] docosanedioate (PubChem CID 10985924) has the molecular formula C64H88N2O8 and a molecular weight of 1013.41 g/mol. Its IUPAC name is bis[4-[(6R,7R,7aS)-3,3-dimethyl-5-oxo-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]naphthalen-1-yl] docosanedioate.

Molecular Properties

Compound Namebis[4-[(6R,7R,7aS)-3,3-dimethyl-5-oxo-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]naphthalen-1-yl] docosanedioate
PubChem CID10985924
Molecular FormulaC64H88N2O8
Molecular Weight1013.41 g/mol
Exact Mass1012.65
IUPAC Namebis[4-[(6R,7R,7aS)-3,3-dimethyl-5-oxo-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]naphthalen-1-yl] docosanedioate
SMILESCC(C)[C@H]1C(=O)N2[C@H](COC2(C)C)[C@H]1c1ccc(OC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)Oc2ccc([C@H]3[C@@H](C(C)C)C(=O)N4[C@@H]3COC4(C)C)c3ccccc23)c2ccccc12
InChIInChI=1S/C64H88N2O8/c1-43(2)57-59(51-41-71-63(5,6)65(51)61(57)69)49-37-39-53(47-33-29-27-31-45(47)49)73-55(67)35-25-23-21-19-17-15-13-11-9-10-12-14-16-18-20-22-24-26-36-56(68)74-54-40-38-50(46-32-28-30-34-48(46)54)60-52-42-72-64(7,8)66(52)62(70)58(60)44(3)4/h27-34,37-40,43-44,51-52,57-60H,9-26,35-36,41-42H2,1-8H3/t51-,52-,57-,58-,59-,60-/m1/s1
InChIKeyRYSHWPSVSKMVHS-HFZIRTLDSA-N
XLogP14.97
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001013.41
LogP ≤ 514.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze bis[4-[(6R,7R,7aS)-3,3-dimethyl-5-oxo-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]naphthalen-1-yl] docosanedioate with MolForge

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Related Compounds

22-O-[4-[(2S,3R,4R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylpyrrolidin-3-yl]naphthalen-1-yl] 1-O-[4-[(2S,4R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylpyrrolidin-3-yl]naphthalen-1-yl] docosanedioate
CID 44355211
8-O-[4-[(2S,3R,4R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylpyrrolidin-3-yl]naphthalen-1-yl] 1-O-[4-[(2S,4R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylpyrrolidin-3-yl]naphthalen-1-yl] octanedioate
CID 44355480
6-O-[4-[(2S,3R,4R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylpyrrolidin-3-yl]naphthalen-1-yl] 1-O-[4-[(2S,4R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylpyrrolidin-3-yl]naphthalen-1-yl] hexanedioate
CID 44355481
14-O-[4-[(2S,3R,4R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylpyrrolidin-3-yl]naphthalen-1-yl] 1-O-[4-[(2S,4R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylpyrrolidin-3-yl]naphthalen-1-yl] tetradecanedioate
CID 44355707
12-O-[4-[(2S,3R,4R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylpyrrolidin-3-yl]naphthalen-1-yl] 1-O-[4-[(2S,4R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylpyrrolidin-3-yl]naphthalen-1-yl] dodecanedioate
CID 44355708
16-O-[4-[(2S,3R,4R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylpyrrolidin-3-yl]naphthalen-1-yl] 1-O-[4-[(2S,4R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylpyrrolidin-3-yl]naphthalen-1-yl] hexadecanedioate
CID 44355729
10-O-[4-[(2S,3R,4R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylpyrrolidin-3-yl]naphthalen-1-yl] 1-O-[4-[(2S,4R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylpyrrolidin-3-yl]naphthalen-1-yl] decanedioate
CID 44355784
(6S,7S)-7-fluoro-3,3-dimethyl-7-(4-phenylmethoxynaphthalen-1-yl)-6-propan-2-yl-6,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 145820033
bis[4-[(2S,3R,4R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylpyrrolidin-3-yl]naphthalen-1-yl] docosanedioate
CID 10865922
bis[4-[(2S,3R,4R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylpyrrolidin-3-yl]naphthalen-1-yl] octanedioate
CID 11007120
bis[4-[(2S,3R,4R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylpyrrolidin-3-yl]naphthalen-1-yl] decanedioate
CID 11061679
bis[4-[(2S,3R,4R)-2-(hydroxymethyl)-5-oxo-4-propan-2-ylpyrrolidin-3-yl]naphthalen-1-yl] dodecanedioate
CID 11083296

Frequently Asked Questions

What is the IUPAC name of bis[4-[(6R,7R,7aS)-3,3-dimethyl-5-oxo-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]naphthalen-1-yl] docosanedioate?
The IUPAC name of bis[4-[(6R,7R,7aS)-3,3-dimethyl-5-oxo-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]naphthalen-1-yl] docosanedioate (CID 10985924) is bis[4-[(6R,7R,7aS)-3,3-dimethyl-5-oxo-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]naphthalen-1-yl] docosanedioate.
What is the SMILES notation for bis[4-[(6R,7R,7aS)-3,3-dimethyl-5-oxo-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]naphthalen-1-yl] docosanedioate?
The canonical SMILES for bis[4-[(6R,7R,7aS)-3,3-dimethyl-5-oxo-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]naphthalen-1-yl] docosanedioate is CC(C)[C@H]1C(=O)N2[C@H](COC2(C)C)[C@H]1c1ccc(OC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)Oc2ccc([C@H]3[C@@H](C(C)C)C(=O)N4[C@@H]3COC4(C)C)c3ccccc23)c2ccccc12.
What is the InChIKey of bis[4-[(6R,7R,7aS)-3,3-dimethyl-5-oxo-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]naphthalen-1-yl] docosanedioate?
The InChIKey is RYSHWPSVSKMVHS-HFZIRTLDSA-N. The full InChI is InChI=1S/C64H88N2O8/c1-43(2)57-59(51-41-71-63(5,6)65(51)61(57)69)49-37-39-53(47-33-29-27-31-45(47)49)73-55(67)35-25-23-21-19-17-15-13-11-9-10-12-14-16-18-20-22-24-26-36-56(68)74-54-40-38-50(46-32-28-30-34-48(46)54)60-52-42-72-64(7,8)66(52)62(70)58(60)44(3)4/h27-34,37-40,43-44,51-52,57-60H,9-26,35-36,41-42H2,1-8H3/t51-,52-,57-,58-,59-,60-/m1/s1.
What are the key properties of bis[4-[(6R,7R,7aS)-3,3-dimethyl-5-oxo-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]naphthalen-1-yl] docosanedioate?
bis[4-[(6R,7R,7aS)-3,3-dimethyl-5-oxo-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]naphthalen-1-yl] docosanedioate has a molecular weight of 1013.41 g/mol, XLogP of 14.97, 27 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[(6R,7R,7aS)-3,3-dimethyl-5-oxo-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]naphthalen-1-yl] docosanedioate is sourced from PubChem (CID 10985924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).