(3S,4S)-4-methyl-3-(2,4,5-trimethoxyphenyl)hex-5-en-2-one

C16H22O4 — CID 66552557

IUPAC(3S,4S)-4-methyl-3-(2,4,5-trimethoxyphenyl)hex-5-en-2-one
SMILESC=C[C@H](C)[C@H](C(C)=O)c1cc(OC)c(OC)cc1OC
InChIInChI=1S/C16H22O4/c1-7-10(2)16(11(3)17)12-8-14(19-5)15(20-6)9-13(12)18-4/h7-10,16H,1H2,2-6H3/t10-,16+/m0/s1
InChIKeyMWCYOSIIJOKPIL-MGPLVRAMSA-N
MW278.35 g/mol
LogP3.21
Rot. Bonds7

About (3S,4S)-4-methyl-3-(2,4,5-trimethoxyphenyl)hex-5-en-2-one

(3S,4S)-4-methyl-3-(2,4,5-trimethoxyphenyl)hex-5-en-2-one (PubChem CID 66552557) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is (3S,4S)-4-methyl-3-(2,4,5-trimethoxyphenyl)hex-5-en-2-one.

Molecular Properties

Compound Name(3S,4S)-4-methyl-3-(2,4,5-trimethoxyphenyl)hex-5-en-2-one
PubChem CID66552557
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name(3S,4S)-4-methyl-3-(2,4,5-trimethoxyphenyl)hex-5-en-2-one
SMILESC=C[C@H](C)[C@H](C(C)=O)c1cc(OC)c(OC)cc1OC
InChIInChI=1S/C16H22O4/c1-7-10(2)16(11(3)17)12-8-14(19-5)15(20-6)9-13(12)18-4/h7-10,16H,1H2,2-6H3/t10-,16+/m0/s1
InChIKeyMWCYOSIIJOKPIL-MGPLVRAMSA-N
XLogP3.21
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,4S)-4-methyl-3-(2,4,5-trimethoxyphenyl)hex-5-en-2-one with MolForge

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Related Compounds

(1R)-1-hydroxy-1-(2,4,5-trimethoxyphenyl)propan-2-one
CID 46848158
(1R)-1-(2,4,5-trimethoxyphenyl)ethanol
CID 163198569
2-(2,4,5-trimethoxyphenyl)propanal
CID 46896304
1-phenyl-2-(2,4,5-trimethoxyphenyl)propan-1-one
CID 69180019
2-methoxy-2-(2,4,5-trimethoxyphenyl)acetic acid
CID 116769401
1,2,4-trimethoxy-5-(1-methoxyethyl)benzene
CID 91567159
1-phenyl-2,2-bis(2,4,5-trimethoxyphenyl)ethanone
CID 102130083
4-hydroxy-2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)butanoic acid
CID 79414175
2-(2,5-dimethoxy-4-propan-2-yloxyphenyl)-2-hydroxyacetic acid
CID 117428822
2-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]propanoic acid
CID 117445688
methyl 2-(ethylamino)-2-(2,4,5-trimethoxyphenyl)acetate
CID 60785844
2-(ethylamino)-2-(2,4,5-trimethoxyphenyl)acetic acid
CID 43753940

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-3-(2,4,5-trimethoxyphenyl)hex-5-en-2-one?
The IUPAC name of (3S,4S)-4-methyl-3-(2,4,5-trimethoxyphenyl)hex-5-en-2-one (CID 66552557) is (3S,4S)-4-methyl-3-(2,4,5-trimethoxyphenyl)hex-5-en-2-one.
What is the SMILES notation for (3S,4S)-4-methyl-3-(2,4,5-trimethoxyphenyl)hex-5-en-2-one?
The canonical SMILES for (3S,4S)-4-methyl-3-(2,4,5-trimethoxyphenyl)hex-5-en-2-one is C=C[C@H](C)[C@H](C(C)=O)c1cc(OC)c(OC)cc1OC.
What is the InChIKey of (3S,4S)-4-methyl-3-(2,4,5-trimethoxyphenyl)hex-5-en-2-one?
The InChIKey is MWCYOSIIJOKPIL-MGPLVRAMSA-N. The full InChI is InChI=1S/C16H22O4/c1-7-10(2)16(11(3)17)12-8-14(19-5)15(20-6)9-13(12)18-4/h7-10,16H,1H2,2-6H3/t10-,16+/m0/s1.
What are the key properties of (3S,4S)-4-methyl-3-(2,4,5-trimethoxyphenyl)hex-5-en-2-one?
(3S,4S)-4-methyl-3-(2,4,5-trimethoxyphenyl)hex-5-en-2-one has a molecular weight of 278.35 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-3-(2,4,5-trimethoxyphenyl)hex-5-en-2-one is sourced from PubChem (CID 66552557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).