chempirical

(+)-Oxypeucedanin hydrate

C16H16O6CAS 2643-85-8304.30 g/mol

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HOHOOOOO
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Properties

Molecular formula
C16H16O6
Molar mass
304.30 g/mol
Exact mass
304.0947 Da
Melting point
136 °C
logP
2.05Crippen estimate
Polar surface area
93.0 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
4
Stereocentres
Rin SMILES atom order

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, P501

Identifiers

CAS number
2643-85-8
SMILES
CC(C)(O)[C@H](O)COc1c2ccoc2cc2oc(=O)ccc12
InChIKey
PEWFWDOPJISUOK-CYBMUJFWSA-N
InChI
InChI=1S/C16H16O6/c1-16(2,19)13(17)8-21-15-9-3-4-14(18)22-12(9)7-11-10(15)5-6-20-11/h3-7,13,17,19H,8H2,1-2H3/t13-/m1/s1

Weigh it out

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

Names and synonyms

12 names
  • 7H-Furo[3,2-g][1]benzopyran-7-one, 4-[(2R)-2,3-dihydroxy-3-methylbutoxy]-
  • Oxypeucedanin hydrate
  • 7H-Furo[3,2-g][1]benzopyran-7-one, 4-(2,3-dihydroxy-3-methylbutoxy)-, (R)-(+)-
  • 7H-Furo[3,2-g][1]benzopyran-7-one, 4-(2,3-dihydroxy-3-methylbutoxy)-, (R)-
  • 4-[(2R)-2,3-Dihydroxy-3-methylbutoxy]-7H-furo[3,2-g][1]benzopyran-7-one
  • Prangol
  • Prangolarin hydrate
  • Hydroxypeucedanin hydrate
  • (+)-Aviprin
  • (R)-(+)-Oxypeucedan hydrate
  • Aviprin
  • (R)-(+)-Oxypeucedanin hydrate

Work with (+)-Oxypeucedanin hydrate

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

Oxypeucedanin737-52-065 % similar 6-((2R)-2,3-Dihydroxy-3-methylbutyl)-5,7-dimethoxy-2H-1-benzopyran-2-one483-90-956 % similar Bergapten484-20-854 % similar Isoimperatorin482-45-153 % similar Notopterol88206-46-650 % similar Bergaptol486-60-248 % similar Bergamottin7380-40-748 % similar Ulopterol28095-18-345 % similar

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

Same formula

Protosappanin B102036-29-3 (+)-Heraclenol31575-93-6

Elsewhere

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