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

C28H37NO7 — CID 118620591

IUPAC2-[[3-[4-[(1S,2R,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]-1-adamantyl]methoxy]ethyl nitrate
SMILESCC1(C)[C@@H]2C[C@H]1[C@H](c1c(O)cc(C34CC5CC(CC(COCCO[N+](=O)[O-])(C5)C3)C4)cc1O)CC2=O
InChIInChI=1S/C28H37NO7/c1-26(2)20-9-21(26)22(30)8-19(20)25-23(31)6-18(7-24(25)32)28-12-16-5-17(13-28)11-27(10-16,14-28)15-35-3-4-36-29(33)34/h6-7,16-17,19-21,31-32H,3-5,8-15H2,1-2H3/t16?,17?,19-,20+,21-,27?,28?/m1/s1
InChIKeyGVCMROOBPMVNGE-VAGQAXQQSA-N
MW499.60 g/mol
LogP4.88
Rot. Bonds8

About 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

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 (PubChem CID 118620591) has the molecular formula C28H37NO7 and a molecular weight of 499.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[3-[4-[(1S,2R,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]-1-adamantyl]methoxy]ethyl nitrate
PubChem CID118620591
Molecular FormulaC28H37NO7
Molecular Weight499.60 g/mol
Exact Mass499.26
IUPAC Name2-[[3-[4-[(1S,2R,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]-1-adamantyl]methoxy]ethyl nitrate
SMILESCC1(C)[C@@H]2C[C@H]1[C@H](c1c(O)cc(C34CC5CC(CC(COCCO[N+](=O)[O-])(C5)C3)C4)cc1O)CC2=O
InChIInChI=1S/C28H37NO7/c1-26(2)20-9-21(26)22(30)8-19(20)25-23(31)6-18(7-24(25)32)28-12-16-5-17(13-28)11-27(10-16,14-28)15-35-3-4-36-29(33)34/h6-7,16-17,19-21,31-32H,3-5,8-15H2,1-2H3/t16?,17?,19-,20+,21-,27?,28?/m1/s1
InChIKeyGVCMROOBPMVNGE-VAGQAXQQSA-N
XLogP4.88
TPSA119.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 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 with MolForge

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Related Compounds

bis[2-[[3-[4-[(1R,2R,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]adamantane-1-carbonyl]amino]ethoxy]-oxoazanium
CID 90375430
5-[2-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]pentyl nitrate
CID 118620537
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
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
(1S,4R)-6,6-dimethyl-4-(2,4,6-trihydroxyphenyl)bicyclo[3.1.1]heptan-2-one
CID 58065046
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
[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
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
(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
[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
[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
(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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)[C@@H]2C[C@H]1[C@H](c1c(O)cc(C34CC5CC(CC(COCCO[N+](=O)[O-])(C5)C3)C4)cc1O)CC2=O.
What is the InChIKey of 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?
The InChIKey is GVCMROOBPMVNGE-VAGQAXQQSA-N. The full InChI is InChI=1S/C28H37NO7/c1-26(2)20-9-21(26)22(30)8-19(20)25-23(31)6-18(7-24(25)32)28-12-16-5-17(13-28)11-27(10-16,14-28)15-35-3-4-36-29(33)34/h6-7,16-17,19-21,31-32H,3-5,8-15H2,1-2H3/t16?,17?,19-,20+,21-,27?,28?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 499.60 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118620591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).