Thamnosmin
Basic information
- CAS
23631-16-5- Standard SMILES
C=C(C)[C@@H]1O[C@H]1c1cc2ccc(=O)oc2cc1OC- InChIKey
OWHKEKWVODZGMR-GJZGRUSLSA-N- Molecular formula
- C15H14O4
- Average molar mass
- 258.27 g/mol
- Monoisotopic mass
- 258.08920892
Overview
Thamnosmin has been reported in Thamnosma texana with data available.
Names & identifiers
- Preferred name
- Thamnosmin
- IUPAC
- 7-methoxy-6-[(2S,3S)-3-prop-1-en-2-yloxiran-2-yl]chromen-2-one
- English name
- Thamnosmin
- Molecular formula
- C15H14O4
- Molecular weight
- 258.27
Names & synonyms
Thamnosmin23631-16-57-methoxy-6-[(2S,3S)-3-prop-1-en-2-yloxiran-2-yl]chromen-2-oneCoumarin, 6-(1,2-epoxy-3-methyl-3-butenyl)-7-methoxy-, trans-2H-1-Benzopyran-2-one, 7-methoxy-6-(3-(1-methylethenyl)oxiranyl)-, trans-2H-1-Benzopyran-2-one, 7-methoxy-6-[3-(1-methylethenyl)oxiranyl]-, trans-7-methoxy-6-((2S,3S)-3-prop-1-en-2-yloxiran-2-yl)chromen-2-oneRefChem:384341OWHKEKWVODZGMR-GJZGRUSLSA-NDTXSID209464516-(3-Isopropenyl-2-oxiranyl)-7-methoxy-2H-chromen-2-one #7-Methoxy-6-[3-(prop-1-en-2-yl)oxiran-2-yl]-2H-1-benzopyran-2-one
Show more names
2H-1-Benzopyran-2-one, 7-methoxy-6-[(2R,3R)-3-(1-methylethenyl)-2-oxiranyl]-, rel-
7-Methoxy-6-[(2S,3S)-3-(prop-1-en-2-yl)oxiran-2-yl]-2H-1-benzopyran-2-one
Database identifiers
- CAS
23631-16-5- PubChem CID
- 90218
- DTXSID
DTXSID20946451
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 48.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 428
Physicochemical properties
- Boiling point
- 433.5 · 433.5±45.0 °C(Predicted)
- Density
- 1 · 1+-.0.06 g/cm3(Predicted)
- LogP
- 2.12 · 2.120 (est)
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Related reactions
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Compound notes
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