Mollugin

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
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.84 (dd, J = 8.3, 1.3 Hz, 1H), 7.84 (dd, J = 8.3, 1.3 Hz, 1H), 7.47 (m, J = 8.3, 6.8, 1.3 Hz, 1H), 7.47 (m, J = 8.3, 6.8, 1.3 Hz, 1H), 6.61 (d, J = 10.0 Hz, 1H), 5.82 (d, J = 10.0 Hz, 1H), 5.30 (br s, 1H), 3.91 (s, 3H), 1.46 (s, 6H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 167.1, 149.6, 148.3, 128.0, 128.0, 125.9, 125.9, 125.0, 123.9, 123.1, 123.0, 121.0, 113.5, 75.0, 51.6, 27.2.
[M + H]+
[M + H]+ Calcd for C17H17O4 285.1121
[M + Na]+
[M + Na]+ Calcd for C17H16NaO4 307.0941
[M − H]−
[M − H]− Calcd for C17H15O4 283.0976
Elemental analysis
Anal. Calcd for C17H16O4: C, 71.82; H, 5.67.

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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

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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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