Pseudolaric acid A

C₂₂H₂₈O₆CAS 82508-32-5388.46 g/mol

Open in Covalent MOL file

Alkene Carboxylic acid Ester Lactone

Properties

Molecular formula: C₂₂H₂₈O₆
Molar mass: 388.46 g/mol
Exact mass: 388.1886 Da
Melting point: 206–207 °C
logP: 3.72Crippen estimate
Polar surface area: 89.9 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 4
Stereocentres: S, R, S, Rin SMILES atom order
Double bonds: EE/Z, in SMILES order

Hazards

Danger

H301 Toxic if swallowed100% of notifiers
H361 Suspected of damaging fertility or the unborn child50% of notifiers
H361fd Suspected of damaging fertility; Suspected of damaging the unborn child50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P264, P270, P280, P301+P316, P318, P321, P330, P405, P501

Identifiers

CAS number

82508-32-5

SMILES

CC(=O)O[C@]12CCC(C)=CC[C@]13CC[C@H]2[C@@](C)(/C=C/C=C(C)C(=O)O)OC3=O

InChIKey

GOHMRMDXUXWCDQ-MPVZDDSSSA-N

InChI

InChI=1S/C22H28O6/c1-14-7-11-21-12-9-17(22(21,13-8-14)27-16(3)23)20(4,28-19(21)26)10-5-6-15(2)18(24)25/h5-7,10,17H,8-9,11-13H2,1-4H3,(H,24,25)/b10-5+,15-6+/t17-,20+,21+,22-/m0/s1

Weigh it out

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

Names and synonyms

5 names

2,4-Pentadienoic acid, 5-[(3R,4S,4aS,9aR)-4a-(acetyloxy)-3,4,4a,5,6,9-hexahydro-3,7-dimethyl-1-oxo-1H-4,9a-ethanocyclohepta[c]pyran-3-yl]-2-methyl-, (2E,4E)-
2,4-Pentadienoic acid, 5-[4a-(acetyloxy)-3,4,4a,5,6,9-hexahydro-3,7-dimethyl-1-oxo-1H-4,9a-ethanocyclohepta[c]pyran-3-yl]-2-methyl-, [3α(2E,4E),4α,4aα,9aα]-(-)-
1H-4,9a-Ethanocyclohepta[c]pyran, 2,4-pentadienoic acid deriv.
(2E,4E)-5-[(3R,4S,4aS,9aR)-4a-(Acetyloxy)-3,4,4a,5,6,9-hexahydro-3,7-dimethyl-1-oxo-1H-4,9a-ethanocyclohepta[c]pyran-3-yl]-2-methyl-2,4-pentadienoic acid
NSC 615487

Work with Pseudolaric acid 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

Similar compounds

Pseudolaric acid B82508-31-478 % similar Pseudolaric acid C82601-41-058 % similar (±)-α-Terpinyl acetate80-26-231 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Gomisin J66280-25-9 Quassin76-78-8 Maoecrystal A96850-30-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook