3-[3,5-dihydroxy-4-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]propyl nitrate

C19H25NO5 — CID 90376089

IUPAC3-[3,5-dihydroxy-4-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]propyl nitrate
SMILESC=C(C)[C@@H]1CCC(C)=CC1c1c(O)cc(CCCO[N+](=O)[O-])cc1O
InChIInChI=1S/C19H25NO5/c1-12(2)15-7-6-13(3)9-16(15)19-17(21)10-14(11-18(19)22)5-4-8-25-20(23)24/h9-11,15-16,21-22H,1,4-8H2,2-3H3/t15-,16?/m0/s1
InChIKeyQXTGVLLSPVJLIT-VYRBHSGPSA-N
MW347.41 g/mol
LogP4.25
Rot. Bonds7

About 3-[3,5-dihydroxy-4-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]propyl nitrate

3-[3,5-dihydroxy-4-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]propyl nitrate (PubChem CID 90376089) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is 3-[3,5-dihydroxy-4-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]propyl nitrate.

Molecular Properties

Compound Name3-[3,5-dihydroxy-4-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]propyl nitrate
PubChem CID90376089
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name3-[3,5-dihydroxy-4-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]propyl nitrate
SMILESC=C(C)[C@@H]1CCC(C)=CC1c1c(O)cc(CCCO[N+](=O)[O-])cc1O
InChIInChI=1S/C19H25NO5/c1-12(2)15-7-6-13(3)9-16(15)19-17(21)10-14(11-18(19)22)5-4-8-25-20(23)24/h9-11,15-16,21-22H,1,4-8H2,2-3H3/t15-,16?/m0/s1
InChIKeyQXTGVLLSPVJLIT-VYRBHSGPSA-N
XLogP4.25
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

3-[3,5-dihydroxy-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]propyl nitrate
CID 118620177
4-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(7-nitrooxyheptyl)phenoxy]-4-oxobutanoic acid
CID 118620213
2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(3-methylsulfonylpropyl)benzene-1,3-diol
CID 164543723
5-(4-hydroxybutyl)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol
CID 155321288
5-(2-ethoxyethyl)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol
CID 127044760
5-(3,3-dideuteriopentyl)-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)benzene-1,3-diol
CID 166567777
sodium [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] sulfate
CID 175947452
3-[methoxy(methyl)phosphoryl]oxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenol
CID 155575587
3-[2-[2-[2-[2-[2-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol
CID 172914300
3-(hydroxymethoxy)-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol
CID 165154320
2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3,5-triol
CID 155318975
5-heptyl-2-[(1S,6S)-6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzene-1,3-diol
CID 156775256

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dihydroxy-4-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]propyl nitrate?
The IUPAC name of 3-[3,5-dihydroxy-4-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]propyl nitrate (CID 90376089) is 3-[3,5-dihydroxy-4-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]propyl nitrate.
What is the SMILES notation for 3-[3,5-dihydroxy-4-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]propyl nitrate?
The canonical SMILES for 3-[3,5-dihydroxy-4-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]propyl nitrate is C=C(C)[C@@H]1CCC(C)=CC1c1c(O)cc(CCCO[N+](=O)[O-])cc1O.
What is the InChIKey of 3-[3,5-dihydroxy-4-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]propyl nitrate?
The InChIKey is QXTGVLLSPVJLIT-VYRBHSGPSA-N. The full InChI is InChI=1S/C19H25NO5/c1-12(2)15-7-6-13(3)9-16(15)19-17(21)10-14(11-18(19)22)5-4-8-25-20(23)24/h9-11,15-16,21-22H,1,4-8H2,2-3H3/t15-,16?/m0/s1.
What are the key properties of 3-[3,5-dihydroxy-4-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]propyl nitrate?
3-[3,5-dihydroxy-4-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]propyl nitrate has a molecular weight of 347.41 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dihydroxy-4-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]propyl nitrate is sourced from PubChem (CID 90376089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).