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] hexanedioate

C48H56N2O8 — CID 11125637

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] hexanedioate
SMILESCC(C)[C@H]1C(=O)N2[C@H](COC2(C)C)[C@H]1c1ccc(OC(=O)CCCCC(=O)Oc2ccc([C@H]3[C@@H](C(C)C)C(=O)N4[C@@H]3COC4(C)C)c3ccccc23)c2ccccc12
InChIInChI=1S/C48H56N2O8/c1-27(2)41-43(35-25-55-47(5,6)49(35)45(41)53)33-21-23-37(31-17-11-9-15-29(31)33)57-39(51)19-13-14-20-40(52)58-38-24-22-34(30-16-10-12-18-32(30)38)44-36-26-56-48(7,8)50(36)46(54)42(44)28(3)4/h9-12,15-18,21-24,27-28,35-36,41-44H,13-14,19-20,25-26H2,1-8H3/t35-,36-,41-,42-,43-,44-/m1/s1
InChIKeyXGZYCFRXKSISIR-QZSXPNOESA-N
MW788.98 g/mol
LogP8.73
Rot. Bonds11

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] hexanedioate

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] hexanedioate (PubChem CID 11125637) has the molecular formula C48H56N2O8 and a molecular weight of 788.98 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] hexanedioate.

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] hexanedioate
PubChem CID11125637
Molecular FormulaC48H56N2O8
Molecular Weight788.98 g/mol
Exact Mass788.40
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] hexanedioate
SMILESCC(C)[C@H]1C(=O)N2[C@H](COC2(C)C)[C@H]1c1ccc(OC(=O)CCCCC(=O)Oc2ccc([C@H]3[C@@H](C(C)C)C(=O)N4[C@@H]3COC4(C)C)c3ccccc23)c2ccccc12
InChIInChI=1S/C48H56N2O8/c1-27(2)41-43(35-25-55-47(5,6)49(35)45(41)53)33-21-23-37(31-17-11-9-15-29(31)33)57-39(51)19-13-14-20-40(52)58-38-24-22-34(30-16-10-12-18-32(30)38)44-36-26-56-48(7,8)50(36)46(54)42(44)28(3)4/h9-12,15-18,21-24,27-28,35-36,41-44H,13-14,19-20,25-26H2,1-8H3/t35-,36-,41-,42-,43-,44-/m1/s1
InChIKeyXGZYCFRXKSISIR-QZSXPNOESA-N
XLogP8.73
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.98
LogP ≤ 58.73
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] hexanedioate 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] hexanedioate?
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] hexanedioate (CID 11125637) 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] hexanedioate.
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] hexanedioate?
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] hexanedioate is CC(C)[C@H]1C(=O)N2[C@H](COC2(C)C)[C@H]1c1ccc(OC(=O)CCCCC(=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] hexanedioate?
The InChIKey is XGZYCFRXKSISIR-QZSXPNOESA-N. The full InChI is InChI=1S/C48H56N2O8/c1-27(2)41-43(35-25-55-47(5,6)49(35)45(41)53)33-21-23-37(31-17-11-9-15-29(31)33)57-39(51)19-13-14-20-40(52)58-38-24-22-34(30-16-10-12-18-32(30)38)44-36-26-56-48(7,8)50(36)46(54)42(44)28(3)4/h9-12,15-18,21-24,27-28,35-36,41-44H,13-14,19-20,25-26H2,1-8H3/t35-,36-,41-,42-,43-,44-/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] hexanedioate?
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] hexanedioate has a molecular weight of 788.98 g/mol, XLogP of 8.73, 11 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] hexanedioate is sourced from PubChem (CID 11125637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).