(6R)-6-[(2S)-1-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]-2-methoxy-6-prop-2-enylcyclohex-2-ene-1,4-dione

C21H24O6 — CID 101010650

IUPAC(6R)-6-[(2S)-1-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]-2-methoxy-6-prop-2-enylcyclohex-2-ene-1,4-dione
SMILESC=CC[C@]1([C@H](C)C(=O)c2ccc(OC)c(OC)c2)CC(=O)C=C(OC)C1=O
InChIInChI=1S/C21H24O6/c1-6-9-21(12-15(22)11-18(27-5)20(21)24)13(2)19(23)14-7-8-16(25-3)17(10-14)26-4/h6-8,10-11,13H,1,9,12H2,2-5H3/t13-,21-/m1/s1
InChIKeyORRCGFBXVDMOHG-LRTDBIEQSA-N
MW372.42 g/mol
LogP3.16
Rot. Bonds8

About (6R)-6-[(2S)-1-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]-2-methoxy-6-prop-2-enylcyclohex-2-ene-1,4-dione

(6R)-6-[(2S)-1-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]-2-methoxy-6-prop-2-enylcyclohex-2-ene-1,4-dione (PubChem CID 101010650) has the molecular formula C21H24O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is (6R)-6-[(2S)-1-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]-2-methoxy-6-prop-2-enylcyclohex-2-ene-1,4-dione.

Molecular Properties

Compound Name(6R)-6-[(2S)-1-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]-2-methoxy-6-prop-2-enylcyclohex-2-ene-1,4-dione
PubChem CID101010650
Molecular FormulaC21H24O6
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name(6R)-6-[(2S)-1-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]-2-methoxy-6-prop-2-enylcyclohex-2-ene-1,4-dione
SMILESC=CC[C@]1([C@H](C)C(=O)c2ccc(OC)c(OC)c2)CC(=O)C=C(OC)C1=O
InChIInChI=1S/C21H24O6/c1-6-9-21(12-15(22)11-18(27-5)20(21)24)13(2)19(23)14-7-8-16(25-3)17(10-14)26-4/h6-8,10-11,13H,1,9,12H2,2-5H3/t13-,21-/m1/s1
InChIKeyORRCGFBXVDMOHG-LRTDBIEQSA-N
XLogP3.16
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6R)-6-[(2S)-1-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]-2-methoxy-6-prop-2-enylcyclohex-2-ene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S,6S)-6-[(2R)-1-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]-4-methoxy-6-prop-2-enylcyclohex-2-en-1-one
CID 162930084
(2S)-1-(3,4-dimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)pent-4-en-1-one
CID 100985396
1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 26422
3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanoic acid
CID 116918171
1,2-bis(3,4-dimethoxyphenyl)pent-4-en-1-one
CID 11035669
(2S)-1,2-bis(3,4-dimethoxyphenyl)pent-4-en-1-one
CID 10871981
1-(3,4-dimethoxyphenyl)-2-(2-hydroxy-3-methoxy-5-prop-2-enylphenyl)propan-1-one
CID 51136382
(2R)-1-(3,4-dimethoxyphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 94799372
(2S)-3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanenitrile
CID 34957180
2-bromo-1-(3,4-dimethoxyphenyl)-2-fluoroethanone
CID 57154420
2-bromo-1-(3,4-dimethoxyphenyl)-2-methoxyethanone
CID 19388505
1-(3,4-dimethoxyphenyl)-2-propan-2-ylsulfanylethanone
CID 65134393

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(2S)-1-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]-2-methoxy-6-prop-2-enylcyclohex-2-ene-1,4-dione?
The IUPAC name of (6R)-6-[(2S)-1-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]-2-methoxy-6-prop-2-enylcyclohex-2-ene-1,4-dione (CID 101010650) is (6R)-6-[(2S)-1-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]-2-methoxy-6-prop-2-enylcyclohex-2-ene-1,4-dione.
What is the SMILES notation for (6R)-6-[(2S)-1-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]-2-methoxy-6-prop-2-enylcyclohex-2-ene-1,4-dione?
The canonical SMILES for (6R)-6-[(2S)-1-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]-2-methoxy-6-prop-2-enylcyclohex-2-ene-1,4-dione is C=CC[C@]1([C@H](C)C(=O)c2ccc(OC)c(OC)c2)CC(=O)C=C(OC)C1=O.
What is the InChIKey of (6R)-6-[(2S)-1-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]-2-methoxy-6-prop-2-enylcyclohex-2-ene-1,4-dione?
The InChIKey is ORRCGFBXVDMOHG-LRTDBIEQSA-N. The full InChI is InChI=1S/C21H24O6/c1-6-9-21(12-15(22)11-18(27-5)20(21)24)13(2)19(23)14-7-8-16(25-3)17(10-14)26-4/h6-8,10-11,13H,1,9,12H2,2-5H3/t13-,21-/m1/s1.
What are the key properties of (6R)-6-[(2S)-1-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]-2-methoxy-6-prop-2-enylcyclohex-2-ene-1,4-dione?
(6R)-6-[(2S)-1-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]-2-methoxy-6-prop-2-enylcyclohex-2-ene-1,4-dione has a molecular weight of 372.42 g/mol, XLogP of 3.16, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(2S)-1-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]-2-methoxy-6-prop-2-enylcyclohex-2-ene-1,4-dione is sourced from PubChem (CID 101010650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).