3-nitrooxypropyl 2-[4-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]-2,2-difluoroacetate

C20H23F2NO8 — CID 118620473

IUPAC3-nitrooxypropyl 2-[4-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]-2,2-difluoroacetate
SMILESCC1(C)[C@@H]2C[C@H]1C(=O)C[C@H]2c1c(O)cc(C(F)(F)C(=O)OCCCO[N+](=O)[O-])cc1O
InChIInChI=1S/C20H23F2NO8/c1-19(2)12-9-13(19)14(24)8-11(12)17-15(25)6-10(7-16(17)26)20(21,22)18(27)30-4-3-5-31-23(28)29/h6-7,11-13,25-26H,3-5,8-9H2,1-2H3/t11-,12-,13+/m1/s1
InChIKeyXLNVQKCRQZBQGE-UPJWGTAASA-N
MW443.40 g/mol
LogP3.05
Rot. Bonds8

About 3-nitrooxypropyl 2-[4-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]-2,2-difluoroacetate

3-nitrooxypropyl 2-[4-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]-2,2-difluoroacetate (PubChem CID 118620473) has the molecular formula C20H23F2NO8 and a molecular weight of 443.40 g/mol. Its IUPAC name is 3-nitrooxypropyl 2-[4-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]-2,2-difluoroacetate.

Molecular Properties

Compound Name3-nitrooxypropyl 2-[4-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]-2,2-difluoroacetate
PubChem CID118620473
Molecular FormulaC20H23F2NO8
Molecular Weight443.40 g/mol
Exact Mass443.14
IUPAC Name3-nitrooxypropyl 2-[4-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]-2,2-difluoroacetate
SMILESCC1(C)[C@@H]2C[C@H]1C(=O)C[C@H]2c1c(O)cc(C(F)(F)C(=O)OCCCO[N+](=O)[O-])cc1O
InChIInChI=1S/C20H23F2NO8/c1-19(2)12-9-13(19)14(24)8-11(12)17-15(25)6-10(7-16(17)26)20(21,22)18(27)30-4-3-5-31-23(28)29/h6-7,11-13,25-26H,3-5,8-9H2,1-2H3/t11-,12-,13+/m1/s1
InChIKeyXLNVQKCRQZBQGE-UPJWGTAASA-N
XLogP3.05
TPSA136.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.40
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

Analyze 3-nitrooxypropyl 2-[4-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]-2,2-difluoroacetate with MolForge

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Related Compounds

5-nitrooxypentyl 2-[4-[(1S,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]-2-methylpropanoate
CID 118620640
[5-[1,1-difluoro-2-(3-nitrooxypropoxy)-2-oxoethyl]-2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxyphenyl] 2-propylpentanoate
CID 118620194
[2-[5-[1,1-difluoro-2-(6-nitrooxyhexoxy)-2-oxoethyl]-2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxyphenoxy]-2-oxoethyl]-trimethylazanium iodide
CID 118620420
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
(E)-4-[2-[(1R,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-[2-methyl-1-(4-nitrooxybutoxy)-1-oxopropan-2-yl]phenoxy]-4-oxobut-2-enoic acid
CID 118620513
5-[2-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]pentyl nitrate
CID 118620537
5-nitrooxypentyl 2,2-difluoro-2-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)acetate
CID 118620336
4-[2-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-(2-methyl-8-nitrooxyoctan-2-yl)phenoxy]-4-oxobutanoic acid
CID 118620286
[2-[(1S,2S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-(2-methyloctan-2-yl)phenyl] 4-nitrooxybutanoate
CID 118620235
2-[[3-[4-[(1S,2R,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]-1-adamantyl]methoxy]ethyl nitrate
CID 118620591
(1S,4R)-6,6-dimethyl-4-(2,4,6-trihydroxyphenyl)bicyclo[3.1.1]heptan-2-one
CID 58065046
4-nitrooxybutyl 2-[4-(3,5-dimethylphenyl)-3,5-dihydroxyphenyl]-2,2-difluoroacetate
CID 90375864

Frequently Asked Questions

What is the IUPAC name of 3-nitrooxypropyl 2-[4-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]-2,2-difluoroacetate?
The IUPAC name of 3-nitrooxypropyl 2-[4-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]-2,2-difluoroacetate (CID 118620473) is 3-nitrooxypropyl 2-[4-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]-2,2-difluoroacetate.
What is the SMILES notation for 3-nitrooxypropyl 2-[4-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]-2,2-difluoroacetate?
The canonical SMILES for 3-nitrooxypropyl 2-[4-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]-2,2-difluoroacetate is CC1(C)[C@@H]2C[C@H]1C(=O)C[C@H]2c1c(O)cc(C(F)(F)C(=O)OCCCO[N+](=O)[O-])cc1O.
What is the InChIKey of 3-nitrooxypropyl 2-[4-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]-2,2-difluoroacetate?
The InChIKey is XLNVQKCRQZBQGE-UPJWGTAASA-N. The full InChI is InChI=1S/C20H23F2NO8/c1-19(2)12-9-13(19)14(24)8-11(12)17-15(25)6-10(7-16(17)26)20(21,22)18(27)30-4-3-5-31-23(28)29/h6-7,11-13,25-26H,3-5,8-9H2,1-2H3/t11-,12-,13+/m1/s1.
What are the key properties of 3-nitrooxypropyl 2-[4-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]-2,2-difluoroacetate?
3-nitrooxypropyl 2-[4-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]-2,2-difluoroacetate has a molecular weight of 443.40 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitrooxypropyl 2-[4-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]-2,2-difluoroacetate is sourced from PubChem (CID 118620473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).