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C17H16O4CAS 55481-88-4284.31 g/mol

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AlkeneEsterEtherPhenol

Properties

Molecular formula
C17H16O4
Molar mass
284.31 g/mol
Exact mass
284.1049 Da
Melting point
129.5–131 °C
logP
3.52Crippen estimate
Polar surface area
55.8 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
55481-88-4
SMILES
COC(=O)c1c2c(c3ccccc3c1O)OC(C)(C)C=C2
InChIKey
VLGATXOTCNBWIT-UHFFFAOYSA-N
InChI
InChI=1S/C17H16O4/c1-17(2)9-8-12-13(16(19)20-3)14(18)10-6-4-5-7-11(10)15(12)21-17/h4-9,18H,1-3H3

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Names and synonyms

3 names
  • 2H-Naphtho[1,2-b]pyran-5-carboxylic acid, 6-hydroxy-2,2-dimethyl-, methyl ester
  • Rubimaillin
  • SMB 00431

Work with Mollugin

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

Methyl 2-hydroxy-1-naphthoate947-65-941 % similar Rottlerin82-08-639 % similar Methyl 2,6-dihydroxybenzoate2150-45-038 % similar Methyl 2,3-dihydroxybenzoate2411-83-838 % similar Methyl 3-bromo-2-hydroxybenzoate28165-45-938 % similar Methyl salicylate119-36-837 % similar Methyl o-cresotinate23287-26-537 % similar Dimethyl indole-2,3-dicarboxylate54781-93-036 % similar

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

Same formula

Caffeic acid phenethyl ester104594-70-9 Dibenzyl malonate15014-25-2 Flavokavain B1775-97-9 4-Benzyloxy-3-methoxycinnamic acid7152-95-6

Elsewhere

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