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] dodecanedioate

C54H68N2O8 — CID 11115594

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] dodecanedioate
SMILESCC(C)[C@H]1C(=O)N2[C@H](COC2(C)C)[C@H]1c1ccc(OC(=O)CCCCCCCCCCC(=O)Oc2ccc([C@H]3[C@@H](C(C)C)C(=O)N4[C@@H]3COC4(C)C)c3ccccc23)c2ccccc12
InChIInChI=1S/C54H68N2O8/c1-33(2)47-49(41-31-61-53(5,6)55(41)51(47)59)39-27-29-43(37-23-19-17-21-35(37)39)63-45(57)25-15-13-11-9-10-12-14-16-26-46(58)64-44-30-28-40(36-22-18-20-24-38(36)44)50-42-32-62-54(7,8)56(42)52(60)48(50)34(3)4/h17-24,27-30,33-34,41-42,47-50H,9-16,25-26,31-32H2,1-8H3/t41-,42-,47-,48-,49-,50-/m1/s1
InChIKeyJSOJSAIQTDTGDO-GRWFFESOSA-N
MW873.14 g/mol
LogP11.07
Rot. Bonds17

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] dodecanedioate

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] dodecanedioate (PubChem CID 11115594) has the molecular formula C54H68N2O8 and a molecular weight of 873.14 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] dodecanedioate.

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] dodecanedioate
PubChem CID11115594
Molecular FormulaC54H68N2O8
Molecular Weight873.14 g/mol
Exact Mass872.50
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] dodecanedioate
SMILESCC(C)[C@H]1C(=O)N2[C@H](COC2(C)C)[C@H]1c1ccc(OC(=O)CCCCCCCCCCC(=O)Oc2ccc([C@H]3[C@@H](C(C)C)C(=O)N4[C@@H]3COC4(C)C)c3ccccc23)c2ccccc12
InChIInChI=1S/C54H68N2O8/c1-33(2)47-49(41-31-61-53(5,6)55(41)51(47)59)39-27-29-43(37-23-19-17-21-35(37)39)63-45(57)25-15-13-11-9-10-12-14-16-26-46(58)64-44-30-28-40(36-22-18-20-24-38(36)44)50-42-32-62-54(7,8)56(42)52(60)48(50)34(3)4/h17-24,27-30,33-34,41-42,47-50H,9-16,25-26,31-32H2,1-8H3/t41-,42-,47-,48-,49-,50-/m1/s1
InChIKeyJSOJSAIQTDTGDO-GRWFFESOSA-N
XLogP11.07
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.14
LogP ≤ 511.07
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] dodecanedioate 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] dodecanedioate?
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] dodecanedioate (CID 11115594) 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] dodecanedioate.
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] dodecanedioate?
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] dodecanedioate is CC(C)[C@H]1C(=O)N2[C@H](COC2(C)C)[C@H]1c1ccc(OC(=O)CCCCCCCCCCC(=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] dodecanedioate?
The InChIKey is JSOJSAIQTDTGDO-GRWFFESOSA-N. The full InChI is InChI=1S/C54H68N2O8/c1-33(2)47-49(41-31-61-53(5,6)55(41)51(47)59)39-27-29-43(37-23-19-17-21-35(37)39)63-45(57)25-15-13-11-9-10-12-14-16-26-46(58)64-44-30-28-40(36-22-18-20-24-38(36)44)50-42-32-62-54(7,8)56(42)52(60)48(50)34(3)4/h17-24,27-30,33-34,41-42,47-50H,9-16,25-26,31-32H2,1-8H3/t41-,42-,47-,48-,49-,50-/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] dodecanedioate?
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] dodecanedioate has a molecular weight of 873.14 g/mol, XLogP of 11.07, 17 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] dodecanedioate is sourced from PubChem (CID 11115594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).