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

C21H27NO4 — CID 140748281

IUPAC[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]methyl azetidine-1-carboxylate
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(COC(=O)N2CCC2)cc1O
InChIInChI=1S/C21H27NO4/c1-13(2)16-6-5-14(3)9-17(16)20-18(23)10-15(11-19(20)24)12-26-21(25)22-7-4-8-22/h9-11,16-17,23-24H,1,4-8,12H2,2-3H3/t16-,17+/m0/s1
InChIKeyZVKPNGINIDYGGF-DLBZAZTESA-N
MW357.45 g/mol
LogP4.46
Rot. Bonds4

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

[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]methyl azetidine-1-carboxylate (PubChem CID 140748281) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is [3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]methyl azetidine-1-carboxylate.

Molecular Properties

Compound Name[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]methyl azetidine-1-carboxylate
PubChem CID140748281
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]methyl azetidine-1-carboxylate
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(COC(=O)N2CCC2)cc1O
InChIInChI=1S/C21H27NO4/c1-13(2)16-6-5-14(3)9-17(16)20-18(23)10-15(11-19(20)24)12-26-21(25)22-7-4-8-22/h9-11,16-17,23-24H,1,4-8,12H2,2-3H3/t16-,17+/m0/s1
InChIKeyZVKPNGINIDYGGF-DLBZAZTESA-N
XLogP4.46
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
tert-butyl (4R)-4-ethyl-5,7-dihydroxy-8-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 165152681
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] pentyl carbonate
CID 167605581
5-(2-methylheptan-2-yl)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol
CID 118642871
2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pyridin-3-yloxybenzene-1,3-diol
CID 170680633
3-(hydroxymethoxy)-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol
CID 165154320
4-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol
CID 170775324
sodium [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] sulfate
CID 175947452
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-phosphonooxycyclopentane-1-carboxylate
CID 177092579
5-heptyl-2-[(1S,6S)-6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzene-1,3-diol
CID 156775256
4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(4-phenylbutyl)benzene-1,3-diol
CID 164543708

Frequently Asked Questions

What is the IUPAC name of [3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]methyl azetidine-1-carboxylate?
The IUPAC name of [3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]methyl azetidine-1-carboxylate (CID 140748281) is [3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]methyl azetidine-1-carboxylate.
What is the SMILES notation for [3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]methyl azetidine-1-carboxylate?
The canonical SMILES for [3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]methyl azetidine-1-carboxylate is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(COC(=O)N2CCC2)cc1O.
What is the InChIKey of [3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]methyl azetidine-1-carboxylate?
The InChIKey is ZVKPNGINIDYGGF-DLBZAZTESA-N. The full InChI is InChI=1S/C21H27NO4/c1-13(2)16-6-5-14(3)9-17(16)20-18(23)10-15(11-19(20)24)12-26-21(25)22-7-4-8-22/h9-11,16-17,23-24H,1,4-8,12H2,2-3H3/t16-,17+/m0/s1.
What are the key properties of [3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]methyl azetidine-1-carboxylate?
[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]methyl azetidine-1-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]methyl azetidine-1-carboxylate is sourced from PubChem (CID 140748281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).