Santonin

C₁₅H₁₈O₃CAS 481-06-1246.31 g/mol

Open in Covalent MOL file

Alkene Ester Ketone Lactone

Properties

Molecular formula: C₁₅H₁₈O₃
Molar mass: 246.31 g/mol
Exact mass: 246.1256 Da
Melting point: 175 °C
logP: 2.42Crippen estimate
Polar surface area: 43.4 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 0
Stereocentres: S, S, S, Sin SMILES atom order

Hazards

Danger

H302 Harmful if swallowed98.6% of notifiers
H310+H330 Fatal in contact with skin or if inhaled40.6% of notifiers
H310 Fatal in contact with skin97.1% of notifiers
H315 Causes skin irritation97.1% of notifiers
H319 Causes serious eye irritation97.1% of notifiers
H330 Fatal if inhaled97.1% of notifiers
H335 May cause respiratory irritation97.1% of notifiers

Aggregated from 69 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

481-06-1

SMILES

CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)C=CC1=O

InChIKey

XJHDMGJURBVLLE-BOCCBSBMSA-N

InChI

InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1

Weigh it out

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

Names and synonyms

11 names

Naphtho[1,2-b]furan-2,8(3H,4H)-dione, 3a,5,5a,9b-tetrahydro-3,5a,9-trimethyl-, (3S,3aS,5aS,9bS)-
Eudesma-1,4-dien-12-oic acid, 6α-hydroxy-3-oxo-, γ-lactone, (11S)-
Naphtho[1,2-b]furan-2,8(3H,4H)-dione, 3a,5,5a,9b-tetrahydro-3,5a,9-trimethyl-, [3S-(3α,3aα,5aβ,9bβ)]-
(3S,3aS,5aS,9bS)-3a,5,5a,9b-Tetrahydro-3,5a,9-trimethylnaphtho[1,2-b]furan-2,8(3H,4H)-dione
α-Santonin
(-)-α-Santonin
1,2,3,4,4a,7-Hexahydro-1-hydroxy-α,4a,8-trimethyl-7-oxo-2-naphthaleneacetic acid γ-lactone
(-)-Santonin
Semenen
NSC 4900
Alpha-Santonin

Work with Santonin

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

Absinthin1362-42-134 % similar

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

Same formula

(-)-Xanthatin26791-73-1 Loxoprofen68767-14-6 Arglabin84692-91-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia