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

C21H26O5 — CID 162930084

IUPAC(4S,6S)-6-[(2R)-1-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]-4-methoxy-6-prop-2-enylcyclohex-2-en-1-one
SMILESC=CC[C@@]1([C@@H](C)C(=O)c2ccc(OC)c(OC)c2)C[C@H](OC)C=CC1=O
InChIInChI=1S/C21H26O5/c1-6-11-21(13-16(24-3)8-10-19(21)22)14(2)20(23)15-7-9-17(25-4)18(12-15)26-5/h6-10,12,14,16H,1,11,13H2,2-5H3/t14-,16+,21-/m0/s1
InChIKeyQAEMYCJMFNDALC-PXARDIRTSA-N
MW358.43 g/mol
LogP3.63
Rot. Bonds8

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

(4S,6S)-6-[(2R)-1-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]-4-methoxy-6-prop-2-enylcyclohex-2-en-1-one (PubChem CID 162930084) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is (4S,6S)-6-[(2R)-1-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]-4-methoxy-6-prop-2-enylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S,6S)-6-[(2R)-1-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]-4-methoxy-6-prop-2-enylcyclohex-2-en-1-one
PubChem CID162930084
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name(4S,6S)-6-[(2R)-1-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]-4-methoxy-6-prop-2-enylcyclohex-2-en-1-one
SMILESC=CC[C@@]1([C@@H](C)C(=O)c2ccc(OC)c(OC)c2)C[C@H](OC)C=CC1=O
InChIInChI=1S/C21H26O5/c1-6-11-21(13-16(24-3)8-10-19(21)22)14(2)20(23)15-7-9-17(25-4)18(12-15)26-5/h6-10,12,14,16H,1,11,13H2,2-5H3/t14-,16+,21-/m0/s1
InChIKeyQAEMYCJMFNDALC-PXARDIRTSA-N
XLogP3.63
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6R)-6-[(2S)-1-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]-2-methoxy-6-prop-2-enylcyclohex-2-ene-1,4-dione
CID 101010650
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
(2S)-1-(3,4-dimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)pent-4-en-1-one
CID 100985396
1-(3,4-dimethoxyphenyl)-2-(2-hydroxy-3-methoxy-5-prop-2-enylphenyl)propan-1-one
CID 51136382
1-(3-hydroxy-4-methoxyphenyl)-2-methylbut-3-en-1-one
CID 134378120
(2R)-1-(3,4-dimethoxyphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 94799372
(2R)-2-hydroxy-1-[3-methoxy-4-(methoxymethoxy)phenyl]propan-1-one
CID 102213329
(2S)-3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanenitrile
CID 34957180
2-bromo-1-(3,4-dimethoxyphenyl)-2-fluoroethanone
CID 57154420

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-6-[(2R)-1-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]-4-methoxy-6-prop-2-enylcyclohex-2-en-1-one?
The IUPAC name of (4S,6S)-6-[(2R)-1-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]-4-methoxy-6-prop-2-enylcyclohex-2-en-1-one (CID 162930084) is (4S,6S)-6-[(2R)-1-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]-4-methoxy-6-prop-2-enylcyclohex-2-en-1-one.
What is the SMILES notation for (4S,6S)-6-[(2R)-1-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]-4-methoxy-6-prop-2-enylcyclohex-2-en-1-one?
The canonical SMILES for (4S,6S)-6-[(2R)-1-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]-4-methoxy-6-prop-2-enylcyclohex-2-en-1-one is C=CC[C@@]1([C@@H](C)C(=O)c2ccc(OC)c(OC)c2)C[C@H](OC)C=CC1=O.
What is the InChIKey of (4S,6S)-6-[(2R)-1-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]-4-methoxy-6-prop-2-enylcyclohex-2-en-1-one?
The InChIKey is QAEMYCJMFNDALC-PXARDIRTSA-N. The full InChI is InChI=1S/C21H26O5/c1-6-11-21(13-16(24-3)8-10-19(21)22)14(2)20(23)15-7-9-17(25-4)18(12-15)26-5/h6-10,12,14,16H,1,11,13H2,2-5H3/t14-,16+,21-/m0/s1.
What are the key properties of (4S,6S)-6-[(2R)-1-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]-4-methoxy-6-prop-2-enylcyclohex-2-en-1-one?
(4S,6S)-6-[(2R)-1-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]-4-methoxy-6-prop-2-enylcyclohex-2-en-1-one has a molecular weight of 358.43 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-6-[(2R)-1-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]-4-methoxy-6-prop-2-enylcyclohex-2-en-1-one is sourced from PubChem (CID 162930084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).