(2R,4R,6R)-4-hydroxy-2-methoxy-6-(1-phenylprop-2-enyl)cyclohexan-1-one

C16H20O3 — CID 11448344

IUPAC(2R,4R,6R)-4-hydroxy-2-methoxy-6-(1-phenylprop-2-enyl)cyclohexan-1-one
SMILESC=CC(c1ccccc1)[C@H]1C[C@@H](O)C[C@@H](OC)C1=O
InChIInChI=1S/C16H20O3/c1-3-13(11-7-5-4-6-8-11)14-9-12(17)10-15(19-2)16(14)18/h3-8,12-15,17H,1,9-10H2,2H3/t12-,13?,14-,15-/m1/s1
InChIKeyYIXVBISJCATYND-RNLVXLIHSA-N
MW260.33 g/mol
LogP2.31
Rot. Bonds4

About (2R,4R,6R)-4-hydroxy-2-methoxy-6-(1-phenylprop-2-enyl)cyclohexan-1-one

(2R,4R,6R)-4-hydroxy-2-methoxy-6-(1-phenylprop-2-enyl)cyclohexan-1-one (PubChem CID 11448344) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is (2R,4R,6R)-4-hydroxy-2-methoxy-6-(1-phenylprop-2-enyl)cyclohexan-1-one.

Molecular Properties

Compound Name(2R,4R,6R)-4-hydroxy-2-methoxy-6-(1-phenylprop-2-enyl)cyclohexan-1-one
PubChem CID11448344
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name(2R,4R,6R)-4-hydroxy-2-methoxy-6-(1-phenylprop-2-enyl)cyclohexan-1-one
SMILESC=CC(c1ccccc1)[C@H]1C[C@@H](O)C[C@@H](OC)C1=O
InChIInChI=1S/C16H20O3/c1-3-13(11-7-5-4-6-8-11)14-9-12(17)10-15(19-2)16(14)18/h3-8,12-15,17H,1,9-10H2,2H3/t12-,13?,14-,15-/m1/s1
InChIKeyYIXVBISJCATYND-RNLVXLIHSA-N
XLogP2.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R,6S)-4-hydroxy-6-(1-phenylprop-2-enyl)cyclohex-2-en-1-one
CID 11148893
CID 177443769
CID 177443769
methyl 2-(1-phenylprop-2-enyl)pyrrolidine-1-carboxylate
CID 86090306
1-methoxyprop-2-enylbenzene
CID 11029990
1-(1-phenylethoxy)piperidin-4-ol
CID 141020103
1-phenylethyl prop-2-enoate
CID 175321764
ethane;methyl 2-phenylbut-3-enoate
CID 177056138
2-(1-phenylprop-2-enyl)thiepan-3-one
CID 14200675
1,4-bis(1-phenylprop-2-enyl)piperazine
CID 67460687
(2E)-2-[3-(1-phenylprop-2-enyl)-2,3-dihydrothiochromen-4-ylidene]acetaldehyde
CID 177419162
(3S,4S)-3-methyl-4-[(1S)-1-phenylprop-2-enyl]-3-prop-2-enyloxolan-2-one
CID 11402622
1-phenylprop-2-enyl cyclopent-3-ene-1-carboxylate
CID 68786190

Frequently Asked Questions

What is the IUPAC name of (2R,4R,6R)-4-hydroxy-2-methoxy-6-(1-phenylprop-2-enyl)cyclohexan-1-one?
The IUPAC name of (2R,4R,6R)-4-hydroxy-2-methoxy-6-(1-phenylprop-2-enyl)cyclohexan-1-one (CID 11448344) is (2R,4R,6R)-4-hydroxy-2-methoxy-6-(1-phenylprop-2-enyl)cyclohexan-1-one.
What is the SMILES notation for (2R,4R,6R)-4-hydroxy-2-methoxy-6-(1-phenylprop-2-enyl)cyclohexan-1-one?
The canonical SMILES for (2R,4R,6R)-4-hydroxy-2-methoxy-6-(1-phenylprop-2-enyl)cyclohexan-1-one is C=CC(c1ccccc1)[C@H]1C[C@@H](O)C[C@@H](OC)C1=O.
What is the InChIKey of (2R,4R,6R)-4-hydroxy-2-methoxy-6-(1-phenylprop-2-enyl)cyclohexan-1-one?
The InChIKey is YIXVBISJCATYND-RNLVXLIHSA-N. The full InChI is InChI=1S/C16H20O3/c1-3-13(11-7-5-4-6-8-11)14-9-12(17)10-15(19-2)16(14)18/h3-8,12-15,17H,1,9-10H2,2H3/t12-,13?,14-,15-/m1/s1.
What are the key properties of (2R,4R,6R)-4-hydroxy-2-methoxy-6-(1-phenylprop-2-enyl)cyclohexan-1-one?
(2R,4R,6R)-4-hydroxy-2-methoxy-6-(1-phenylprop-2-enyl)cyclohexan-1-one has a molecular weight of 260.33 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,6R)-4-hydroxy-2-methoxy-6-(1-phenylprop-2-enyl)cyclohexan-1-one is sourced from PubChem (CID 11448344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).