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] tetradecanedioate

C56H72N2O8 — CID 10953033

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] tetradecanedioate
SMILESCC(C)[C@H]1C(=O)N2[C@H](COC2(C)C)[C@H]1c1ccc(OC(=O)CCCCCCCCCCCCC(=O)Oc2ccc([C@H]3[C@@H](C(C)C)C(=O)N4[C@@H]3COC4(C)C)c3ccccc23)c2ccccc12
InChIInChI=1S/C56H72N2O8/c1-35(2)49-51(43-33-63-55(5,6)57(43)53(49)61)41-29-31-45(39-25-21-19-23-37(39)41)65-47(59)27-17-15-13-11-9-10-12-14-16-18-28-48(60)66-46-32-30-42(38-24-20-22-26-40(38)46)52-44-34-64-56(7,8)58(44)54(62)50(52)36(3)4/h19-26,29-32,35-36,43-44,49-52H,9-18,27-28,33-34H2,1-8H3/t43-,44-,49-,50-,51-,52-/m1/s1
InChIKeyGTUCEUWCCAROCY-IHEGMNSTSA-N
MW901.20 g/mol
LogP11.85
Rot. Bonds19

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] tetradecanedioate

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] tetradecanedioate (PubChem CID 10953033) has the molecular formula C56H72N2O8 and a molecular weight of 901.20 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] tetradecanedioate.

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] tetradecanedioate
PubChem CID10953033
Molecular FormulaC56H72N2O8
Molecular Weight901.20 g/mol
Exact Mass900.53
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] tetradecanedioate
SMILESCC(C)[C@H]1C(=O)N2[C@H](COC2(C)C)[C@H]1c1ccc(OC(=O)CCCCCCCCCCCCC(=O)Oc2ccc([C@H]3[C@@H](C(C)C)C(=O)N4[C@@H]3COC4(C)C)c3ccccc23)c2ccccc12
InChIInChI=1S/C56H72N2O8/c1-35(2)49-51(43-33-63-55(5,6)57(43)53(49)61)41-29-31-45(39-25-21-19-23-37(39)41)65-47(59)27-17-15-13-11-9-10-12-14-16-18-28-48(60)66-46-32-30-42(38-24-20-22-26-40(38)46)52-44-34-64-56(7,8)58(44)54(62)50(52)36(3)4/h19-26,29-32,35-36,43-44,49-52H,9-18,27-28,33-34H2,1-8H3/t43-,44-,49-,50-,51-,52-/m1/s1
InChIKeyGTUCEUWCCAROCY-IHEGMNSTSA-N
XLogP11.85
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.20
LogP ≤ 511.85
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] tetradecanedioate 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] tetradecanedioate?
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] tetradecanedioate (CID 10953033) 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] tetradecanedioate.
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] tetradecanedioate?
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] tetradecanedioate is CC(C)[C@H]1C(=O)N2[C@H](COC2(C)C)[C@H]1c1ccc(OC(=O)CCCCCCCCCCCCC(=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] tetradecanedioate?
The InChIKey is GTUCEUWCCAROCY-IHEGMNSTSA-N. The full InChI is InChI=1S/C56H72N2O8/c1-35(2)49-51(43-33-63-55(5,6)57(43)53(49)61)41-29-31-45(39-25-21-19-23-37(39)41)65-47(59)27-17-15-13-11-9-10-12-14-16-18-28-48(60)66-46-32-30-42(38-24-20-22-26-40(38)46)52-44-34-64-56(7,8)58(44)54(62)50(52)36(3)4/h19-26,29-32,35-36,43-44,49-52H,9-18,27-28,33-34H2,1-8H3/t43-,44-,49-,50-,51-,52-/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] tetradecanedioate?
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] tetradecanedioate has a molecular weight of 901.20 g/mol, XLogP of 11.85, 19 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] tetradecanedioate is sourced from PubChem (CID 10953033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).