4-nitrooxybutyl 2-[4-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]oxyphenyl]-2,2-difluoroacetate

C36H53F2NO16 — CID 118620384

IUPAC4-nitrooxybutyl 2-[4-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]oxyphenyl]-2,2-difluoroacetate
SMILESCOCCOCCOCCOCCOCCOCCOCC(=O)Oc1cc(C(F)(F)C(=O)OCCCCO[N+](=O)[O-])cc(O)c1[C@@H]1CC(=O)[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C36H53F2NO16/c1-35(2)27-23-28(35)29(40)22-26(27)33-30(41)20-25(36(37,38)34(43)53-6-4-5-7-54-39(44)45)21-31(33)55-32(42)24-52-19-18-51-17-16-50-15-14-49-13-12-48-11-10-47-9-8-46-3/h20-21,26-28,41H,4-19,22-24H2,1-3H3/t26-,27-,28+/m1/s1
InChIKeyZRPRVOPDHVCRAW-FCEKVYKBSA-N
MW793.81 g/mol
LogP3.39
Rot. Bonds30

About 4-nitrooxybutyl 2-[4-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]oxyphenyl]-2,2-difluoroacetate

4-nitrooxybutyl 2-[4-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]oxyphenyl]-2,2-difluoroacetate (PubChem CID 118620384) has the molecular formula C36H53F2NO16 and a molecular weight of 793.81 g/mol. Its IUPAC name is 4-nitrooxybutyl 2-[4-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]oxyphenyl]-2,2-difluoroacetate.

Molecular Properties

Compound Name4-nitrooxybutyl 2-[4-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]oxyphenyl]-2,2-difluoroacetate
PubChem CID118620384
Molecular FormulaC36H53F2NO16
Molecular Weight793.81 g/mol
Exact Mass793.33
IUPAC Name4-nitrooxybutyl 2-[4-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]oxyphenyl]-2,2-difluoroacetate
SMILESCOCCOCCOCCOCCOCCOCCOCC(=O)Oc1cc(C(F)(F)C(=O)OCCCCO[N+](=O)[O-])cc(O)c1[C@@H]1CC(=O)[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C36H53F2NO16/c1-35(2)27-23-28(35)29(40)22-26(27)33-30(41)20-25(36(37,38)34(43)53-6-4-5-7-54-39(44)45)21-31(33)55-32(42)24-52-19-18-51-17-16-50-15-14-49-13-12-48-11-10-47-9-8-46-3/h20-21,26-28,41H,4-19,22-24H2,1-3H3/t26-,27-,28+/m1/s1
InChIKeyZRPRVOPDHVCRAW-FCEKVYKBSA-N
XLogP3.39
TPSA206.88 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds30
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.81
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 4-nitrooxybutyl 2-[4-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]oxyphenyl]-2,2-difluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-nitrooxybutyl 2-[4-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]oxyphenyl]-2,2-difluoroacetate?
The IUPAC name of 4-nitrooxybutyl 2-[4-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]oxyphenyl]-2,2-difluoroacetate (CID 118620384) is 4-nitrooxybutyl 2-[4-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]oxyphenyl]-2,2-difluoroacetate.
What is the SMILES notation for 4-nitrooxybutyl 2-[4-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]oxyphenyl]-2,2-difluoroacetate?
The canonical SMILES for 4-nitrooxybutyl 2-[4-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]oxyphenyl]-2,2-difluoroacetate is COCCOCCOCCOCCOCCOCCOCC(=O)Oc1cc(C(F)(F)C(=O)OCCCCO[N+](=O)[O-])cc(O)c1[C@@H]1CC(=O)[C@@H]2C[C@H]1C2(C)C.
What is the InChIKey of 4-nitrooxybutyl 2-[4-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]oxyphenyl]-2,2-difluoroacetate?
The InChIKey is ZRPRVOPDHVCRAW-FCEKVYKBSA-N. The full InChI is InChI=1S/C36H53F2NO16/c1-35(2)27-23-28(35)29(40)22-26(27)33-30(41)20-25(36(37,38)34(43)53-6-4-5-7-54-39(44)45)21-31(33)55-32(42)24-52-19-18-51-17-16-50-15-14-49-13-12-48-11-10-47-9-8-46-3/h20-21,26-28,41H,4-19,22-24H2,1-3H3/t26-,27-,28+/m1/s1.
What are the key properties of 4-nitrooxybutyl 2-[4-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]oxyphenyl]-2,2-difluoroacetate?
4-nitrooxybutyl 2-[4-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]oxyphenyl]-2,2-difluoroacetate has a molecular weight of 793.81 g/mol, XLogP of 3.39, 30 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrooxybutyl 2-[4-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]oxyphenyl]-2,2-difluoroacetate is sourced from PubChem (CID 118620384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).