chempirical

Brevilin A

C20H26O5CAS 16503-32-5346.42 g/mol

Open in Covalent MOL file
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AlkeneEsterKetoneLactone

Properties

Molecular formula
C20H26O5
Molar mass
346.42 g/mol
Exact mass
346.1780 Da
logP
2.84Crippen estimate
Polar surface area
69.7 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
2
Stereocentres
S, R, S, R, R, R, Rin SMILES atom order
Double bonds
ZE/Z, in SMILES order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
16503-32-5
SMILES
C/C=C(/C)C(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2C=CC(=O)[C@]21C
InChIKey
KUPPZVXLWANEJJ-UXPPPGSFSA-N
InChI
InChI=1S/C20H26O5/c1-6-10(2)18(22)25-17-16-12(4)19(23)24-14(16)9-11(3)13-7-8-15(21)20(13,17)5/h6-8,11-14,16-17H,9H2,1-5H3/b10-6-/t11-,12+,13+,14-,16-,17+,20+/m1/s1

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Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names
  • 2-Butenoic acid, 2-methyl-, (3S,3aR,4S,4aR,7aR,8R,9aR)-2,3,3a,4,4a,5,7a,8,9,9a-decahydro-3,4a,8-trimethyl-2,5-dioxoazuleno[6,5-b]furan-4-yl ester, (2Z)-
  • Ambros-2-en-12-oic acid, 6α,8β-dihydroxy-4-oxo-, 12,8-lactone, 2-methylcrotonate, (Z)-
  • 2-Butenoic acid, 2-methyl-, 2,3,3a,4,4a,5,7a,8,9,9a-decahydro-3,4a,8-trimethyl-2,5-dioxoazuleno[6,5-b]furan-4-yl ester, [3S-[3α,3aβ,4β(Z),4aα,7aβ,8β,9aβ]]-
  • Azuleno[6,5-b]furan, 2-butenoic acid deriv.
  • Brevelin A
  • 6-O-Angeloylprenolin
  • 6-O-Angeloylplenolin

Work with Brevilin A

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Elsewhere

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