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

C20H23NO3 — CID 164531201

IUPAC5-(2-methyl-1,3-oxazol-5-yl)-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(-c2cnc(C)o2)cc1O
InChIInChI=1S/C20H23NO3/c1-11(2)15-6-5-12(3)7-16(15)20-17(22)8-14(9-18(20)23)19-10-21-13(4)24-19/h7-10,15-16,22-23H,1,5-6H2,2-4H3/t15-,16+/m0/s1
InChIKeyQQHXZFVAOIQAKH-JKSUJKDBSA-N
MW325.41 g/mol
LogP5.08
Rot. Bonds3

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

5-(2-methyl-1,3-oxazol-5-yl)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol (PubChem CID 164531201) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 5-(2-methyl-1,3-oxazol-5-yl)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol.

Molecular Properties

Compound Name5-(2-methyl-1,3-oxazol-5-yl)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol
PubChem CID164531201
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name5-(2-methyl-1,3-oxazol-5-yl)-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(-c2cnc(C)o2)cc1O
InChIInChI=1S/C20H23NO3/c1-11(2)15-6-5-12(3)7-16(15)20-17(22)8-14(9-18(20)23)19-10-21-13(4)24-19/h7-10,15-16,22-23H,1,5-6H2,2-4H3/t15-,16+/m0/s1
InChIKeyQQHXZFVAOIQAKH-JKSUJKDBSA-N
XLogP5.08
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.41
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-methyl-1,3-oxazol-5-yl)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol?
The IUPAC name of 5-(2-methyl-1,3-oxazol-5-yl)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol (CID 164531201) is 5-(2-methyl-1,3-oxazol-5-yl)-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-(2-methyl-1,3-oxazol-5-yl)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol?
The canonical SMILES for 5-(2-methyl-1,3-oxazol-5-yl)-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(-c2cnc(C)o2)cc1O.
What is the InChIKey of 5-(2-methyl-1,3-oxazol-5-yl)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol?
The InChIKey is QQHXZFVAOIQAKH-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H23NO3/c1-11(2)15-6-5-12(3)7-16(15)20-17(22)8-14(9-18(20)23)19-10-21-13(4)24-19/h7-10,15-16,22-23H,1,5-6H2,2-4H3/t15-,16+/m0/s1.
What are the key properties of 5-(2-methyl-1,3-oxazol-5-yl)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol?
5-(2-methyl-1,3-oxazol-5-yl)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol has a molecular weight of 325.41 g/mol, XLogP of 5.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methyl-1,3-oxazol-5-yl)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol is sourced from PubChem (CID 164531201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).