(4R,6S)-4-hydroxy-3-methoxy-6-[(1S)-1-phenylprop-2-enyl]cyclohex-2-en-1-one

C16H18O3 — CID 162906650

IUPAC(4R,6S)-4-hydroxy-3-methoxy-6-[(1S)-1-phenylprop-2-enyl]cyclohex-2-en-1-one
SMILESC=C[C@H](c1ccccc1)[C@@H]1C[C@@H](O)C(OC)=CC1=O
InChIInChI=1S/C16H18O3/c1-3-12(11-7-5-4-6-8-11)13-9-15(18)16(19-2)10-14(13)17/h3-8,10,12-13,15,18H,1,9H2,2H3/t12-,13+,15-/m1/s1
InChIKeyUQILRTSQRHDSLK-VNHYZAJKSA-N
MW258.32 g/mol
LogP2.44
Rot. Bonds4

About (4R,6S)-4-hydroxy-3-methoxy-6-[(1S)-1-phenylprop-2-enyl]cyclohex-2-en-1-one

(4R,6S)-4-hydroxy-3-methoxy-6-[(1S)-1-phenylprop-2-enyl]cyclohex-2-en-1-one (PubChem CID 162906650) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is (4R,6S)-4-hydroxy-3-methoxy-6-[(1S)-1-phenylprop-2-enyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R,6S)-4-hydroxy-3-methoxy-6-[(1S)-1-phenylprop-2-enyl]cyclohex-2-en-1-one
PubChem CID162906650
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name(4R,6S)-4-hydroxy-3-methoxy-6-[(1S)-1-phenylprop-2-enyl]cyclohex-2-en-1-one
SMILESC=C[C@H](c1ccccc1)[C@@H]1C[C@@H](O)C(OC)=CC1=O
InChIInChI=1S/C16H18O3/c1-3-12(11-7-5-4-6-8-11)13-9-15(18)16(19-2)10-14(13)17/h3-8,10,12-13,15,18H,1,9H2,2H3/t12-,13+,15-/m1/s1
InChIKeyUQILRTSQRHDSLK-VNHYZAJKSA-N
XLogP2.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (4R,6S)-4-hydroxy-3-methoxy-6-[(1S)-1-phenylprop-2-enyl]cyclohex-2-en-1-one?
The IUPAC name of (4R,6S)-4-hydroxy-3-methoxy-6-[(1S)-1-phenylprop-2-enyl]cyclohex-2-en-1-one (CID 162906650) is (4R,6S)-4-hydroxy-3-methoxy-6-[(1S)-1-phenylprop-2-enyl]cyclohex-2-en-1-one.
What is the SMILES notation for (4R,6S)-4-hydroxy-3-methoxy-6-[(1S)-1-phenylprop-2-enyl]cyclohex-2-en-1-one?
The canonical SMILES for (4R,6S)-4-hydroxy-3-methoxy-6-[(1S)-1-phenylprop-2-enyl]cyclohex-2-en-1-one is C=C[C@H](c1ccccc1)[C@@H]1C[C@@H](O)C(OC)=CC1=O.
What is the InChIKey of (4R,6S)-4-hydroxy-3-methoxy-6-[(1S)-1-phenylprop-2-enyl]cyclohex-2-en-1-one?
The InChIKey is UQILRTSQRHDSLK-VNHYZAJKSA-N. The full InChI is InChI=1S/C16H18O3/c1-3-12(11-7-5-4-6-8-11)13-9-15(18)16(19-2)10-14(13)17/h3-8,10,12-13,15,18H,1,9H2,2H3/t12-,13+,15-/m1/s1.
What are the key properties of (4R,6S)-4-hydroxy-3-methoxy-6-[(1S)-1-phenylprop-2-enyl]cyclohex-2-en-1-one?
(4R,6S)-4-hydroxy-3-methoxy-6-[(1S)-1-phenylprop-2-enyl]cyclohex-2-en-1-one has a molecular weight of 258.32 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-4-hydroxy-3-methoxy-6-[(1S)-1-phenylprop-2-enyl]cyclohex-2-en-1-one is sourced from PubChem (CID 162906650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).