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

C20H27NO6 — CID 118620537

IUPAC5-[2-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]pentyl nitrate
SMILESCC1(C)[C@@H]2C[C@H]1C(=O)C[C@H]2c1c(O)cc(O)cc1CCCCCO[N+](=O)[O-]
InChIInChI=1S/C20H27NO6/c1-20(2)15-11-16(20)17(23)10-14(15)19-12(8-13(22)9-18(19)24)6-4-3-5-7-27-21(25)26/h8-9,14-16,22,24H,3-7,10-11H2,1-2H3/t14-,15-,16+/m1/s1
InChIKeyRUOXQALSQQCABD-OAGGEKHMSA-N
MW377.44 g/mol
LogP3.74
Rot. Bonds8

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

5-[2-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]pentyl nitrate (PubChem CID 118620537) has the molecular formula C20H27NO6 and a molecular weight of 377.44 g/mol. Its IUPAC name is 5-[2-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]pentyl nitrate.

Molecular Properties

Compound Name5-[2-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]pentyl nitrate
PubChem CID118620537
Molecular FormulaC20H27NO6
Molecular Weight377.44 g/mol
Exact Mass377.18
IUPAC Name5-[2-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]pentyl nitrate
SMILESCC1(C)[C@@H]2C[C@H]1C(=O)C[C@H]2c1c(O)cc(O)cc1CCCCCO[N+](=O)[O-]
InChIInChI=1S/C20H27NO6/c1-20(2)15-11-16(20)17(23)10-14(15)19-12(8-13(22)9-18(19)24)6-4-3-5-7-27-21(25)26/h8-9,14-16,22,24H,3-7,10-11H2,1-2H3/t14-,15-,16+/m1/s1
InChIKeyRUOXQALSQQCABD-OAGGEKHMSA-N
XLogP3.74
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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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
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
(1S,4R)-6,6-dimethyl-4-(2,4,6-trihydroxyphenyl)bicyclo[3.1.1]heptan-2-one
CID 58065046
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-[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
[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
(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-[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
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
4-[3-hydroxy-5-(4-nitrooxybutyl)-4-[(1R,2S,5S)-4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl]phenoxy]-4-oxobut-2-enoic acid
CID 154068331
(4S)-4-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]heptan-2-one;ethane
CID 142270105

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]pentyl nitrate?
The IUPAC name of 5-[2-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]pentyl nitrate (CID 118620537) is 5-[2-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]pentyl nitrate.
What is the SMILES notation for 5-[2-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]pentyl nitrate?
The canonical SMILES for 5-[2-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]pentyl nitrate is CC1(C)[C@@H]2C[C@H]1C(=O)C[C@H]2c1c(O)cc(O)cc1CCCCCO[N+](=O)[O-].
What is the InChIKey of 5-[2-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]pentyl nitrate?
The InChIKey is RUOXQALSQQCABD-OAGGEKHMSA-N. The full InChI is InChI=1S/C20H27NO6/c1-20(2)15-11-16(20)17(23)10-14(15)19-12(8-13(22)9-18(19)24)6-4-3-5-7-27-21(25)26/h8-9,14-16,22,24H,3-7,10-11H2,1-2H3/t14-,15-,16+/m1/s1.
What are the key properties of 5-[2-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]pentyl nitrate?
5-[2-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]pentyl nitrate has a molecular weight of 377.44 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]pentyl nitrate is sourced from PubChem (CID 118620537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).