5-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol

C20H24N2O3 — CID 170680628

IUPAC5-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(Cc2nc(C)no2)cc1O
InChIInChI=1S/C20H24N2O3/c1-11(2)15-6-5-12(3)7-16(15)20-17(23)8-14(9-18(20)24)10-19-21-13(4)22-25-19/h7-9,15-16,23-24H,1,5-6,10H2,2-4H3/t15-,16+/m0/s1
InChIKeyJEJNIOAMZZVTHG-JKSUJKDBSA-N
MW340.42 g/mol
LogP4.40
Rot. Bonds4

About 5-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol

5-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol (PubChem CID 170680628) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is 5-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol
PubChem CID170680628
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name5-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(Cc2nc(C)no2)cc1O
InChIInChI=1S/C20H24N2O3/c1-11(2)15-6-5-12(3)7-16(15)20-17(23)8-14(9-18(20)24)10-19-21-13(4)22-25-19/h7-9,15-16,23-24H,1,5-6,10H2,2-4H3/t15-,16+/m0/s1
InChIKeyJEJNIOAMZZVTHG-JKSUJKDBSA-N
XLogP4.40
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol?
The IUPAC name of 5-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol (CID 170680628) is 5-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol.
What is the SMILES notation for 5-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol?
The canonical SMILES for 5-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(Cc2nc(C)no2)cc1O.
What is the InChIKey of 5-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol?
The InChIKey is JEJNIOAMZZVTHG-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-11(2)15-6-5-12(3)7-16(15)20-17(23)8-14(9-18(20)24)10-19-21-13(4)22-25-19/h7-9,15-16,23-24H,1,5-6,10H2,2-4H3/t15-,16+/m0/s1.
What are the key properties of 5-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol?
5-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol has a molecular weight of 340.42 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol is sourced from PubChem (CID 170680628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).