Kirenol

C₂₀H₃₄O₄CAS 52659-56-0338.49 g/mol

Open in Covalent MOL file

Alcohol Alkene

Properties

Molecular formula: C₂₀H₃₄O₄
Molar mass: 338.49 g/mol
Exact mass: 338.2457 Da
Melting point: 201–202 °C
logP: 2.25Crippen estimate
Polar surface area: 80.9 Å²
H-bond donors / acceptors: 4 / 4
Rotatable bonds: 3
Stereocentres: R, S, S, R, S, R, Sin SMILES atom order

Identifiers

CAS number

52659-56-0

SMILES

C[C@@]1(CO)C[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@](C)([C@@H](O)CO)C=C3CC[C@H]12

InChIKey

NRYNTARIOIRWAB-JPDRSCFKSA-N

InChI

InChI=1S/C20H34O4/c1-18(17(24)11-21)7-6-15-13(8-18)4-5-16-19(2,12-22)9-14(23)10-20(15,16)3/h8,14-17,21-24H,4-7,9-12H2,1-3H3/t14-,15-,16-,17+,18+,19+,20+/m1/s1

Weigh it out

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

Names and synonyms

3 names

1,7-Phenanthrenedimethanol, 1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-3-hydroxy-α7-(hydroxymethyl)-1,4a,7-trimethyl-, (α7R,1R,3S,4aS,4bR,7S,10aS)-
1,7-Phenanthrenedimethanol, 1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-3-hydroxy-α7-(hydroxymethyl)-1,4a,7-trimethyl-, [1R-[1α,3β,4aα,4bβ,7α(R*),10aβ]]-
(α7R,1R,3S,4aS,4bR,7S,10aS)-1,2,3,4,4a,4b,5,6,7,9,10,10a-Dodecahydro-3-hydroxy-α7-(hydroxymethyl)-1,4a,7-trimethyl-1,7-phenanthrenedimethanol

Work with Kirenol

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

Same formula

1,3-Bis(tert-butylperoxyisopropyl)benzene2212-81-9 Aphidicolin38966-21-1 1,12-Dodecanediol dimethacrylate72829-09-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook