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

C21H23NO3 — CID 164531197

IUPAC1-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]pyridin-2-one
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(-n2ccccc2=O)cc1O
InChIInChI=1S/C21H23NO3/c1-13(2)16-8-7-14(3)10-17(16)21-18(23)11-15(12-19(21)24)22-9-5-4-6-20(22)25/h4-6,9-12,16-17,23-24H,1,7-8H2,2-3H3/t16-,17+/m0/s1
InChIKeyALQNQPBJYZWJPC-DLBZAZTESA-N
MW337.42 g/mol
LogP4.26
Rot. Bonds3

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

1-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]pyridin-2-one (PubChem CID 164531197) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 1-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]pyridin-2-one.

Molecular Properties

Compound Name1-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]pyridin-2-one
PubChem CID164531197
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name1-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]pyridin-2-one
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(-n2ccccc2=O)cc1O
InChIInChI=1S/C21H23NO3/c1-13(2)16-8-7-14(3)10-17(16)21-18(23)11-15(12-19(21)24)22-9-5-4-6-20(22)25/h4-6,9-12,16-17,23-24H,1,7-8H2,2-3H3/t16-,17+/m0/s1
InChIKeyALQNQPBJYZWJPC-DLBZAZTESA-N
XLogP4.26
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.26
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

2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3,5-triol
CID 155318975
5-chloro-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol
CID 134237519
2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(3-methyl-1,2,4-triazol-1-yl)benzene-1,3-diol
CID 170680631
4-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]benzoic acid
CID 146453758
2,4-dihydroxy-6-methyl-3-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid
CID 158896633
4-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(2-phenylethyl)benzene-1,3-diol
CID 156871663
2-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]-4-methylbenzenesulfonic acid
CID 175370865
3-fluoro-5-methyl-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)phenol
CID 134237509
2-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]butanoic acid
CID 175767065
2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pyridin-3-yloxybenzene-1,3-diol
CID 170680633
6-ethyl-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid
CID 170610378
5-(2-phenylethyl)-2-[6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzene-1,3-diol
CID 166012040

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]pyridin-2-one?
The IUPAC name of 1-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]pyridin-2-one (CID 164531197) is 1-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]pyridin-2-one.
What is the SMILES notation for 1-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]pyridin-2-one?
The canonical SMILES for 1-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]pyridin-2-one is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(-n2ccccc2=O)cc1O.
What is the InChIKey of 1-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]pyridin-2-one?
The InChIKey is ALQNQPBJYZWJPC-DLBZAZTESA-N. The full InChI is InChI=1S/C21H23NO3/c1-13(2)16-8-7-14(3)10-17(16)21-18(23)11-15(12-19(21)24)22-9-5-4-6-20(22)25/h4-6,9-12,16-17,23-24H,1,7-8H2,2-3H3/t16-,17+/m0/s1.
What are the key properties of 1-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]pyridin-2-one?
1-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]pyridin-2-one has a molecular weight of 337.42 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]pyridin-2-one is sourced from PubChem (CID 164531197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).