[7-[3,5-dihydroxy-4-(3-oxocyclohexyl)phenyl]-7-methyloctyl] nitrate

C21H31NO6 — CID 144692649

IUPAC[7-[3,5-dihydroxy-4-(3-oxocyclohexyl)phenyl]-7-methyloctyl] nitrate
SMILESCC(C)(CCCCCCO[N+](=O)[O-])c1cc(O)c(C2CCCC(=O)C2)c(O)c1
InChIInChI=1S/C21H31NO6/c1-21(2,10-5-3-4-6-11-28-22(26)27)16-13-18(24)20(19(25)14-16)15-8-7-9-17(23)12-15/h13-15,24-25H,3-12H2,1-2H3
InChIKeyWNPFNXLHTFFWCZ-UHFFFAOYSA-N
MW393.48 g/mol
LogP4.76
Rot. Bonds10

About [7-[3,5-dihydroxy-4-(3-oxocyclohexyl)phenyl]-7-methyloctyl] nitrate

[7-[3,5-dihydroxy-4-(3-oxocyclohexyl)phenyl]-7-methyloctyl] nitrate (PubChem CID 144692649) has the molecular formula C21H31NO6 and a molecular weight of 393.48 g/mol. Its IUPAC name is [7-[3,5-dihydroxy-4-(3-oxocyclohexyl)phenyl]-7-methyloctyl] nitrate.

Molecular Properties

Compound Name[7-[3,5-dihydroxy-4-(3-oxocyclohexyl)phenyl]-7-methyloctyl] nitrate
PubChem CID144692649
Molecular FormulaC21H31NO6
Molecular Weight393.48 g/mol
Exact Mass393.22
IUPAC Name[7-[3,5-dihydroxy-4-(3-oxocyclohexyl)phenyl]-7-methyloctyl] nitrate
SMILESCC(C)(CCCCCCO[N+](=O)[O-])c1cc(O)c(C2CCCC(=O)C2)c(O)c1
InChIInChI=1S/C21H31NO6/c1-21(2,10-5-3-4-6-11-28-22(26)27)16-13-18(24)20(19(25)14-16)15-8-7-9-17(23)12-15/h13-15,24-25H,3-12H2,1-2H3
InChIKeyWNPFNXLHTFFWCZ-UHFFFAOYSA-N
XLogP4.76
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.76
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-[3,5-dihydroxy-4-(3-methylcyclohex-3-en-1-yl)phenyl]-5-methylhexyl] nitrate;ethane;prop-1-ene
CID 144692658
[5-[3-hydroxy-4-[(1S,3R)-3-hydroxycyclohexyl]phenyl]-5-methylhexyl] nitrate
CID 118620599
[7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctyl] nitrate
CID 118620547
2-cyclohexyl-5-(2-methyloctan-2-yl)benzene-1,3-diol
CID 21087760
(Z)-4-[[(6aR,10aR)-6,6-dimethyl-3-(2-methyl-8-nitrooxyoctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl]oxy]-4-oxobut-2-enoic acid
CID 118620187
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
bis[7-[3-hydroxy-4-[(1S,3R)-3-hydroxycyclohexyl]phenyl]-7-methyloctoxy]-oxoazanium
CID 90376055
[5-[(6aR,10aR)-1-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-5-methylhexyl] nitrate
CID 118620350
[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
[(10aR)-6,6-dimethyl-3-(2-methyl-8-nitrooxyoctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 2-propylpentanoate
CID 90376718
2-(4-cyclohexylcyclohexyl)-5-(2-methylhexan-2-yl)benzene-1,3-diol
CID 71664628
3-[2-methoxy-4-(2-methyl-6-phenoxyhexan-2-yl)phenyl]cyclohexan-1-one
CID 90375782

Frequently Asked Questions

What is the IUPAC name of [7-[3,5-dihydroxy-4-(3-oxocyclohexyl)phenyl]-7-methyloctyl] nitrate?
The IUPAC name of [7-[3,5-dihydroxy-4-(3-oxocyclohexyl)phenyl]-7-methyloctyl] nitrate (CID 144692649) is [7-[3,5-dihydroxy-4-(3-oxocyclohexyl)phenyl]-7-methyloctyl] nitrate.
What is the SMILES notation for [7-[3,5-dihydroxy-4-(3-oxocyclohexyl)phenyl]-7-methyloctyl] nitrate?
The canonical SMILES for [7-[3,5-dihydroxy-4-(3-oxocyclohexyl)phenyl]-7-methyloctyl] nitrate is CC(C)(CCCCCCO[N+](=O)[O-])c1cc(O)c(C2CCCC(=O)C2)c(O)c1.
What is the InChIKey of [7-[3,5-dihydroxy-4-(3-oxocyclohexyl)phenyl]-7-methyloctyl] nitrate?
The InChIKey is WNPFNXLHTFFWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO6/c1-21(2,10-5-3-4-6-11-28-22(26)27)16-13-18(24)20(19(25)14-16)15-8-7-9-17(23)12-15/h13-15,24-25H,3-12H2,1-2H3.
What are the key properties of [7-[3,5-dihydroxy-4-(3-oxocyclohexyl)phenyl]-7-methyloctyl] nitrate?
[7-[3,5-dihydroxy-4-(3-oxocyclohexyl)phenyl]-7-methyloctyl] nitrate has a molecular weight of 393.48 g/mol, XLogP of 4.76, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[3,5-dihydroxy-4-(3-oxocyclohexyl)phenyl]-7-methyloctyl] nitrate is sourced from PubChem (CID 144692649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).