(5R)-3-[3-(hydroxymethyl)phenyl]-5-(4-methoxyphenyl)cyclohex-2-en-1-one

C20H20O3 — CID 42628172

IUPAC(5R)-3-[3-(hydroxymethyl)phenyl]-5-(4-methoxyphenyl)cyclohex-2-en-1-one
SMILESCOc1ccc([C@H]2CC(=O)C=C(c3cccc(CO)c3)C2)cc1
InChIInChI=1S/C20H20O3/c1-23-20-7-5-15(6-8-20)17-10-18(12-19(22)11-17)16-4-2-3-14(9-16)13-21/h2-9,12,17,21H,10-11,13H2,1H3/t17-/m1/s1
InChIKeyBUEVSOWIZFPFJG-QGZVFWFLSA-N
MW308.38 g/mol
LogP3.72
Rot. Bonds4

About (5R)-3-[3-(hydroxymethyl)phenyl]-5-(4-methoxyphenyl)cyclohex-2-en-1-one

(5R)-3-[3-(hydroxymethyl)phenyl]-5-(4-methoxyphenyl)cyclohex-2-en-1-one (PubChem CID 42628172) has the molecular formula C20H20O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is (5R)-3-[3-(hydroxymethyl)phenyl]-5-(4-methoxyphenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(5R)-3-[3-(hydroxymethyl)phenyl]-5-(4-methoxyphenyl)cyclohex-2-en-1-one
PubChem CID42628172
Molecular FormulaC20H20O3
Molecular Weight308.38 g/mol
Exact Mass308.14
IUPAC Name(5R)-3-[3-(hydroxymethyl)phenyl]-5-(4-methoxyphenyl)cyclohex-2-en-1-one
SMILESCOc1ccc([C@H]2CC(=O)C=C(c3cccc(CO)c3)C2)cc1
InChIInChI=1S/C20H20O3/c1-23-20-7-5-15(6-8-20)17-10-18(12-19(22)11-17)16-4-2-3-14(9-16)13-21/h2-9,12,17,21H,10-11,13H2,1H3/t17-/m1/s1
InChIKeyBUEVSOWIZFPFJG-QGZVFWFLSA-N
XLogP3.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-[3-(hydroxymethyl)phenyl]-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
The IUPAC name of (5R)-3-[3-(hydroxymethyl)phenyl]-5-(4-methoxyphenyl)cyclohex-2-en-1-one (CID 42628172) is (5R)-3-[3-(hydroxymethyl)phenyl]-5-(4-methoxyphenyl)cyclohex-2-en-1-one.
What is the SMILES notation for (5R)-3-[3-(hydroxymethyl)phenyl]-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
The canonical SMILES for (5R)-3-[3-(hydroxymethyl)phenyl]-5-(4-methoxyphenyl)cyclohex-2-en-1-one is COc1ccc([C@H]2CC(=O)C=C(c3cccc(CO)c3)C2)cc1.
What is the InChIKey of (5R)-3-[3-(hydroxymethyl)phenyl]-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
The InChIKey is BUEVSOWIZFPFJG-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H20O3/c1-23-20-7-5-15(6-8-20)17-10-18(12-19(22)11-17)16-4-2-3-14(9-16)13-21/h2-9,12,17,21H,10-11,13H2,1H3/t17-/m1/s1.
What are the key properties of (5R)-3-[3-(hydroxymethyl)phenyl]-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
(5R)-3-[3-(hydroxymethyl)phenyl]-5-(4-methoxyphenyl)cyclohex-2-en-1-one has a molecular weight of 308.38 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[3-(hydroxymethyl)phenyl]-5-(4-methoxyphenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 42628172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).