(3S)-3-[(2R)-2-(2,5-dimethoxy-4-methylphenyl)but-3-enyl]-2,2-dimethyloxirane

C17H24O3 — CID 164671207

IUPAC(3S)-3-[(2R)-2-(2,5-dimethoxy-4-methylphenyl)but-3-enyl]-2,2-dimethyloxirane
SMILESC=C[C@@H](C[C@@H]1OC1(C)C)c1cc(OC)c(C)cc1OC
InChIInChI=1S/C17H24O3/c1-7-12(9-16-17(3,4)20-16)13-10-14(18-5)11(2)8-15(13)19-6/h7-8,10,12,16H,1,9H2,2-6H3/t12-,16-/m0/s1
InChIKeyGSTGFTZSEOUGOI-LRDDRELGSA-N
MW276.38 g/mol
LogP3.85
Rot. Bonds6

About (3S)-3-[(2R)-2-(2,5-dimethoxy-4-methylphenyl)but-3-enyl]-2,2-dimethyloxirane

(3S)-3-[(2R)-2-(2,5-dimethoxy-4-methylphenyl)but-3-enyl]-2,2-dimethyloxirane (PubChem CID 164671207) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is (3S)-3-[(2R)-2-(2,5-dimethoxy-4-methylphenyl)but-3-enyl]-2,2-dimethyloxirane.

Molecular Properties

Compound Name(3S)-3-[(2R)-2-(2,5-dimethoxy-4-methylphenyl)but-3-enyl]-2,2-dimethyloxirane
PubChem CID164671207
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name(3S)-3-[(2R)-2-(2,5-dimethoxy-4-methylphenyl)but-3-enyl]-2,2-dimethyloxirane
SMILESC=C[C@@H](C[C@@H]1OC1(C)C)c1cc(OC)c(C)cc1OC
InChIInChI=1S/C17H24O3/c1-7-12(9-16-17(3,4)20-16)13-10-14(18-5)11(2)8-15(13)19-6/h7-8,10,12,16H,1,9H2,2-6H3/t12-,16-/m0/s1
InChIKeyGSTGFTZSEOUGOI-LRDDRELGSA-N
XLogP3.85
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[2-(1-hydroxy-2-methylpropan-2-yl)oxy-5-methoxy-4-methylphenyl]pent-4-enoate
CID 11660065
1-(2,5-dimethoxy-4-methylphenyl)propan-1-ol
CID 10703654
(1S,9R)-1-ethenyl-4-methoxy-5,10,10-trimethyl-8,11-dioxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
CID 56957842
[3-[amino-(2,5-dimethoxy-4-methylphenyl)methyl]oxetan-3-yl]methanol
CID 116944822
1,4-dimethoxy-2,5-dimethylbenzene;dihydrochloride
CID 172845974
2-(1,3-dioxolan-2-yl)-1-(4-methoxy-2,5-dimethylphenyl)ethanol
CID 103547609
(4R)-4-(2,5-dimethoxy-4-methylphenyl)pentanal
CID 54589628
ethane;1-methoxy-2,4,5-trimethylbenzene
CID 143418687
2-(2,5-dimethoxy-4-methylphenyl)-2-methoxy-N-methylethanamine
CID 112512367
1-(2,5-dimethoxy-4-methylphenyl)-2-methylpropane-1,3-diamine
CID 116933112
(2,5-dimethoxy-4-methylphenyl)-(dimethylamino)methanethiol
CID 116909428
(1S)-1-(5-chloro-2-methoxy-4-methylphenyl)prop-2-en-1-amine
CID 130747269

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2R)-2-(2,5-dimethoxy-4-methylphenyl)but-3-enyl]-2,2-dimethyloxirane?
The IUPAC name of (3S)-3-[(2R)-2-(2,5-dimethoxy-4-methylphenyl)but-3-enyl]-2,2-dimethyloxirane (CID 164671207) is (3S)-3-[(2R)-2-(2,5-dimethoxy-4-methylphenyl)but-3-enyl]-2,2-dimethyloxirane.
What is the SMILES notation for (3S)-3-[(2R)-2-(2,5-dimethoxy-4-methylphenyl)but-3-enyl]-2,2-dimethyloxirane?
The canonical SMILES for (3S)-3-[(2R)-2-(2,5-dimethoxy-4-methylphenyl)but-3-enyl]-2,2-dimethyloxirane is C=C[C@@H](C[C@@H]1OC1(C)C)c1cc(OC)c(C)cc1OC.
What is the InChIKey of (3S)-3-[(2R)-2-(2,5-dimethoxy-4-methylphenyl)but-3-enyl]-2,2-dimethyloxirane?
The InChIKey is GSTGFTZSEOUGOI-LRDDRELGSA-N. The full InChI is InChI=1S/C17H24O3/c1-7-12(9-16-17(3,4)20-16)13-10-14(18-5)11(2)8-15(13)19-6/h7-8,10,12,16H,1,9H2,2-6H3/t12-,16-/m0/s1.
What are the key properties of (3S)-3-[(2R)-2-(2,5-dimethoxy-4-methylphenyl)but-3-enyl]-2,2-dimethyloxirane?
(3S)-3-[(2R)-2-(2,5-dimethoxy-4-methylphenyl)but-3-enyl]-2,2-dimethyloxirane has a molecular weight of 276.38 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2R)-2-(2,5-dimethoxy-4-methylphenyl)but-3-enyl]-2,2-dimethyloxirane is sourced from PubChem (CID 164671207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).